Molecule SMILES: CCN1CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.80723, 1.22302, 0.95625
Dipole moment mu (Debye): 3.7145
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1284.175
Zero-point vibrational energy (Hartree): 0.171699
Internal energy at 0 K (Hartree): -440.336761
Internal energy at 298.15 K (Hartree): -440.32749
Enthalpy at 298.15 K (Hartree): -440.326546
Free energy at 298.15 K (Hartree): -440.371461
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1907.6945034631
Atomization energy at 298.15 K (kcal/mol): -1919.6516874581
Atomization enthalpy at 298.15 K (kcal/mol): -1930.913591481
Atomization free energy at 298.15 K (kcal/mol): -1772.964556109