Molecule SMILES: CCOC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.09253, 0.8119, 0.77716
Dipole moment mu (Debye): 1.4005
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1580.4154
Zero-point vibrational energy (Hartree): 0.169094
Internal energy at 0 K (Hartree): -440.29104
Internal energy at 298.15 K (Hartree): -440.281074
Enthalpy at 298.15 K (Hartree): -440.28013
Free energy at 298.15 K (Hartree): -440.326907
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -1879.0041644741
Atomization energy at 298.15 K (kcal/mol): -1890.525229714
Atomization enthalpy at 298.15 K (kcal/mol): -1901.787133737
Atomization free energy at 298.15 K (kcal/mol): -1745.006520123