Molecule SMILES: COC1C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.4338, 1.60448, 1.27991
Dipole moment mu (Debye): 2.9255
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1040.201
Zero-point vibrational energy (Hartree): 0.135456
Internal energy at 0 K (Hartree): -458.93961
Internal energy at 298.15 K (Hartree): -458.931701
Enthalpy at 298.15 K (Hartree): -458.930756
Free energy at 298.15 K (Hartree): -458.97251
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1671.0922350131
Atomization energy at 298.15 K (kcal/mol): -1681.2384280341
Atomization enthalpy at 298.15 K (kcal/mol): -1690.720716533
Atomization free energy at 298.15 K (kcal/mol): -1555.341297364