Molecule SMILES: COC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.68767, 1.66315, 1.18758
Dipole moment mu (Debye): 3.7509
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1047.2775
Zero-point vibrational energy (Hartree): 0.135981
Internal energy at 0 K (Hartree): -458.978747
Internal energy at 298.15 K (Hartree): -458.970646
Enthalpy at 298.15 K (Hartree): -458.969702
Free energy at 298.15 K (Hartree): -459.011423
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1695.6510547461
Atomization energy at 298.15 K (kcal/mol): -1705.6767660391
Atomization enthalpy at 298.15 K (kcal/mol): -1715.159682047
Atomization free energy at 298.15 K (kcal/mol): -1579.759555081