Molecule SMILES: COC(=O)C1NCC1O
Rotational constants A, B, C (GHz): 3.16554, 1.13691, 0.96289
Dipole moment mu (Debye): 2.5486
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1263.3489
Zero-point vibrational energy (Hartree): 0.147328
Internal energy at 0 K (Hartree): -476.219893
Internal energy at 298.15 K (Hartree): -476.210678
Enthalpy at 298.15 K (Hartree): -476.209733
Free energy at 298.15 K (Hartree): -476.255091
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1698.0255488021
Atomization energy at 298.15 K (kcal/mol): -1708.240140304
Atomization enthalpy at 298.15 K (kcal/mol): -1718.3154248081
Atomization free energy at 298.15 K (kcal/mol): -1576.72303903