Molecule SMILES: CC12OC1CC(CO)=C2
Rotational constants A, B, C (GHz): 3.31861, 1.09591, 0.9179
Dipole moment mu (Debye): 1.0504
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1308.3581
Zero-point vibrational energy (Hartree): 0.158149
Internal energy at 0 K (Hartree): -423.018506
Internal energy at 298.15 K (Hartree): -423.009737
Enthalpy at 298.15 K (Hartree): -423.008793
Free energy at 298.15 K (Hartree): -423.051845
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1856.9334179261
Atomization energy at 298.15 K (kcal/mol): -1868.317686204
Atomization enthalpy at 298.15 K (kcal/mol): -1878.986594222
Atomization free energy at 298.15 K (kcal/mol): -1728.343018628