Molecule SMILES: CN1CCC(=O)C1CO
Rotational constants A, B, C (GHz): 1.93382, 1.71161, 1.13489
Dipole moment mu (Debye): 4.0532
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1153.9099
Zero-point vibrational energy (Hartree): 0.170766
Internal energy at 0 K (Hartree): -440.300949
Internal energy at 298.15 K (Hartree): -440.291898
Enthalpy at 298.15 K (Hartree): -440.290953
Free energy at 298.15 K (Hartree): -440.334877
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1885.222151155
Atomization energy at 298.15 K (kcal/mol): -1897.31738713
Atomization enthalpy at 298.15 K (kcal/mol): -1908.578663644
Atomization free energy at 298.15 K (kcal/mol): -1750.007766853