Molecule SMILES: CC1C2CC=CC1C2=O
Rotational constants A, B, C (GHz): 2.37915, 1.70697, 1.50477
Dipole moment mu (Debye): 2.9512
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 998.0333
Zero-point vibrational energy (Hartree): 0.160663
Internal energy at 0 K (Hartree): -385.906573
Internal energy at 298.15 K (Hartree): -385.898881
Enthalpy at 298.15 K (Hartree): -385.897937
Free energy at 298.15 K (Hartree): -385.938314
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1923.370305792
Atomization energy at 298.15 K (kcal/mol): -1935.4310287721
Atomization enthalpy at 298.15 K (kcal/mol): -1946.09993679
Atomization free energy at 298.15 K (kcal/mol): -1794.0331707841