Molecule SMILES: O=CC1NCCCC1=O
Rotational constants A, B, C (GHz): 2.48474, 1.45568, 0.97169
Dipole moment mu (Debye): 3.7307
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1189.9702
Zero-point vibrational energy (Hartree): 0.147781
Internal energy at 0 K (Hartree): -439.112806
Internal energy at 298.15 K (Hartree): -439.104427
Enthalpy at 298.15 K (Hartree): -439.103482
Free energy at 298.15 K (Hartree): -439.146271
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1767.503345282
Atomization energy at 298.15 K (kcal/mol): -1778.243161817
Atomization enthalpy at 298.15 K (kcal/mol): -1788.318446321
Atomization free energy at 298.15 K (kcal/mol): -1645.369386085