Molecule SMILES: CCCN1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.23211, 0.86683, 0.77738
Dipole moment mu (Debye): 2.4676
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1569.3613
Zero-point vibrational energy (Hartree): 0.19391
Internal energy at 0 K (Hartree): -404.367742
Internal energy at 298.15 K (Hartree): -404.358196
Enthalpy at 298.15 K (Hartree): -404.357252
Free energy at 298.15 K (Hartree): -404.403026
Heat capacity at 298.15 K (cal/mol K): 35.238
Atomization energy at 0 K (kcal/mol): -2063.4685926411
Atomization energy at 298.15 K (kcal/mol): -2077.0309446581
Atomization enthalpy at 298.15 K (kcal/mol): -2089.478840691
Atomization free energy at 298.15 K (kcal/mol): -1915.990172443