Molecule SMILES: CC1C2CC2C=C1C=O
Rotational constants A, B, C (GHz): 3.04902, 1.38047, 1.05362
Dipole moment mu (Debye): 3.5153
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1153.6227
Zero-point vibrational energy (Hartree): 0.1598
Internal energy at 0 K (Hartree): -385.908918
Internal energy at 298.15 K (Hartree): -385.90079
Enthalpy at 298.15 K (Hartree): -385.899846
Free energy at 298.15 K (Hartree): -385.941437
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1924.8418143971
Atomization energy at 298.15 K (kcal/mol): -1936.6289434531
Atomization enthalpy at 298.15 K (kcal/mol): -1947.297851471
Atomization free energy at 298.15 K (kcal/mol): -1795.9928813911