Molecule SMILES: CC(=O)C1CC2CC2O1
Rotational constants A, B, C (GHz): 2.85098, 1.40962, 1.24682
Dipole moment mu (Debye): 1.8689
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1086.7609
Zero-point vibrational energy (Hartree): 0.158686
Internal energy at 0 K (Hartree): -423.034445
Internal energy at 298.15 K (Hartree): -423.025999
Enthalpy at 298.15 K (Hartree): -423.025055
Free energy at 298.15 K (Hartree): -423.068138
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1866.9352838771
Atomization energy at 298.15 K (kcal/mol): -1878.5222375621
Atomization enthalpy at 298.15 K (kcal/mol): -1889.19114558
Atomization free energy at 298.15 K (kcal/mol): -1738.5670227651