Molecule SMILES: CC1C(C)C(=O)CC1=O
Rotational constants A, B, C (GHz): 2.3261, 1.51435, 1.06056
Dipole moment mu (Debye): 1.7915
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1164.5532
Zero-point vibrational energy (Hartree): 0.157299
Internal energy at 0 K (Hartree): -423.085012
Internal energy at 298.15 K (Hartree): -423.075782
Enthalpy at 298.15 K (Hartree): -423.074838
Free energy at 298.15 K (Hartree): -423.119518
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1898.6665314801
Atomization energy at 298.15 K (kcal/mol): -1909.7615181091
Atomization enthalpy at 298.15 K (kcal/mol): -1920.430426127
Atomization free energy at 298.15 K (kcal/mol): -1770.8084351851