Molecule SMILES: [O-]C(=O)C1CCNC1=[NH2+]
Rotational constants A, B, C (GHz): 3.11103, 0.81558, 0.72658
Dipole moment mu (Debye): 0.8155
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1550.8523
Zero-point vibrational energy (Hartree): 0.135534
Internal energy at 0 K (Hartree): -455.209924
Internal energy at 298.15 K (Hartree): -455.199926
Enthalpy at 298.15 K (Hartree): -455.198982
Free energy at 298.15 K (Hartree): -455.248215
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1679.8415930001
Atomization energy at 298.15 K (kcal/mol): -1688.676292211
Atomization enthalpy at 298.15 K (kcal/mol): -1698.159208219
Atomization free energy at 298.15 K (kcal/mol): -1567.1133662041