Molecule SMILES: CC1C2C1C(C)(O)C2O
Rotational constants A, B, C (GHz): 2.32293, 1.48695, 1.22553
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1139.6278
Zero-point vibrational energy (Hartree): 0.181104
Internal energy at 0 K (Hartree): -424.195318
Internal energy at 298.15 K (Hartree): -424.186022
Enthalpy at 298.15 K (Hartree): -424.185078
Free energy at 298.15 K (Hartree): -424.228432
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1967.5419193201
Atomization energy at 298.15 K (kcal/mol): -1980.3725958431
Atomization enthalpy at 298.15 K (kcal/mol): -1992.227495871
Atomization free energy at 298.15 K (kcal/mol): -1825.4393687251