Molecule SMILES: OC1C2CC(O)(C2)C1=O
Rotational constants A, B, C (GHz): 2.51608, 1.79172, 1.30951
Dipole moment mu (Debye): 1.3825
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 980.5941
Zero-point vibrational energy (Hartree): 0.13625
Internal energy at 0 K (Hartree): -458.965414
Internal energy at 298.15 K (Hartree): -458.957625
Enthalpy at 298.15 K (Hartree): -458.956681
Free energy at 298.15 K (Hartree): -458.997359
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1687.2844772491
Atomization energy at 298.15 K (kcal/mol): -1697.50597135
Atomization enthalpy at 298.15 K (kcal/mol): -1706.988887358
Atomization free energy at 298.15 K (kcal/mol): -1570.934268505