Molecule SMILES: CC1C(C)C(=O)C1C=O
Rotational constants A, B, C (GHz): 2.39018, 1.37975, 1.00926
Dipole moment mu (Debye): 2.9076
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1214.6569
Zero-point vibrational energy (Hartree): 0.156158
Internal energy at 0 K (Hartree): -423.048453
Internal energy at 298.15 K (Hartree): -423.038787
Enthalpy at 298.15 K (Hartree): -423.037842
Free energy at 298.15 K (Hartree): -423.083435
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1875.7254299491
Atomization energy at 298.15 K (kcal/mol): -1886.5468226541
Atomization enthalpy at 298.15 K (kcal/mol): -1897.2151031631
Atomization free energy at 298.15 K (kcal/mol): -1748.1660279381