Molecule SMILES: CC1(CC(=O)O1)C1CC1
Rotational constants A, B, C (GHz): 2.63481, 1.37504, 1.12063
Dipole moment mu (Debye): 4.1556
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1153.8804
Zero-point vibrational energy (Hartree): 0.158297
Internal energy at 0 K (Hartree): -423.051984
Internal energy at 298.15 K (Hartree): -423.043387
Enthalpy at 298.15 K (Hartree): -423.042443
Free energy at 298.15 K (Hartree): -423.08537
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -1877.9411642281
Atomization energy at 298.15 K (kcal/mol): -1889.433364054
Atomization enthalpy at 298.15 K (kcal/mol): -1900.102272072
Atomization free energy at 298.15 K (kcal/mol): -1749.3802578531