Molecule SMILES: [O-]C(=O)C1CCC2[NH2+]C12
Rotational constants A, B, C (GHz): 3.26022, 1.31766, 1.14922
Dipole moment mu (Debye): 5.8577
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1094.0634
Zero-point vibrational energy (Hartree): 0.15072
Internal energy at 0 K (Hartree): -439.11619
Internal energy at 298.15 K (Hartree): -439.108713
Enthalpy at 298.15 K (Hartree): -439.107769
Free energy at 298.15 K (Hartree): -439.148354
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1769.6268357381
Atomization energy at 298.15 K (kcal/mol): -1780.9326653911
Atomization enthalpy at 298.15 K (kcal/mol): -1791.008577404
Atomization free energy at 298.15 K (kcal/mol): -1646.676487332