Molecule SMILES: CC1(CC(C1)C=O)C=O
Rotational constants A, B, C (GHz): 4.21833, 0.82687, 0.77943
Dipole moment mu (Debye): 0.3037
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1466.641
Zero-point vibrational energy (Hartree): 0.156364
Internal energy at 0 K (Hartree): -423.038066
Internal energy at 298.15 K (Hartree): -423.0286
Enthalpy at 298.15 K (Hartree): -423.027656
Free energy at 298.15 K (Hartree): -423.073151
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1869.2074939661
Atomization energy at 298.15 K (kcal/mol): -1880.1543884711
Atomization enthalpy at 298.15 K (kcal/mol): -1890.823296489
Atomization free energy at 298.15 K (kcal/mol): -1741.7127253821