Molecule SMILES: CC1COC(=O)C1C
Rotational constants A, B, C (GHz): 2.64559, 2.22107, 1.4583
Dipole moment mu (Debye): 4.2563
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 909.9022
Zero-point vibrational energy (Hartree): 0.154329
Internal energy at 0 K (Hartree): -384.998365
Internal energy at 298.15 K (Hartree): -384.990439
Enthalpy at 298.15 K (Hartree): -384.989495
Free energy at 298.15 K (Hartree): -385.030485
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1748.142810105
Atomization energy at 298.15 K (kcal/mol): -1759.166888217
Atomization enthalpy at 298.15 K (kcal/mol): -1769.243427739
Atomization free energy at 298.15 K (kcal/mol): -1627.914595741