Molecule SMILES: [O-]C(=O)C1CCN1C=[NH2+]
Rotational constants A, B, C (GHz): 2.42374, 1.88232, 1.2238
Dipole moment mu (Debye): 2.8924
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1008.9904
Zero-point vibrational energy (Hartree): 0.13838
Internal energy at 0 K (Hartree): -455.160989
Internal energy at 298.15 K (Hartree): -455.153404
Enthalpy at 298.15 K (Hartree): -455.15246
Free energy at 298.15 K (Hartree): -455.193092
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1649.134440085
Atomization energy at 298.15 K (kcal/mol): -1659.4833185131
Atomization enthalpy at 298.15 K (kcal/mol): -1668.966234521
Atomization free energy at 298.15 K (kcal/mol): -1532.5231875971