Molecule SMILES: COC1OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.4367, 1.63235, 1.20876
Dipole moment mu (Debye): 2.7146
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1064.1701
Zero-point vibrational energy (Hartree): 0.135327
Internal energy at 0 K (Hartree): -458.955218
Internal energy at 298.15 K (Hartree): -458.947085
Enthalpy at 298.15 K (Hartree): -458.946141
Free energy at 298.15 K (Hartree): -458.988207
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1680.8863954851
Atomization energy at 298.15 K (kcal/mol): -1690.8920264901
Atomization enthalpy at 298.15 K (kcal/mol): -1700.374942498
Atomization free energy at 298.15 K (kcal/mol): -1565.191306137