Molecule SMILES: CC1C(C)C2C1CC2=O
Rotational constants A, B, C (GHz): 2.3603, 1.54448, 1.24557
Dipole moment mu (Debye): 2.927
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1118.8304
Zero-point vibrational energy (Hartree): 0.181854
Internal energy at 0 K (Hartree): -387.090079
Internal energy at 298.15 K (Hartree): -387.081207
Enthalpy at 298.15 K (Hartree): -387.080263
Free energy at 298.15 K (Hartree): -387.123869
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -2038.1793524321
Atomization energy at 298.15 K (kcal/mol): -2051.2767202801
Atomization enthalpy at 298.15 K (kcal/mol): -2063.131620308
Atomization free energy at 298.15 K (kcal/mol): -1896.7570215931