Molecule SMILES: CC12CC1(CO)C=CC2
Rotational constants A, B, C (GHz): 2.46343, 1.47797, 1.10537
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1177.9447
Zero-point vibrational energy (Hartree): 0.182209
Internal energy at 0 K (Hartree): -387.087527
Internal energy at 298.15 K (Hartree): -387.078501
Enthalpy at 298.15 K (Hartree): -387.077557
Free energy at 298.15 K (Hartree): -387.120875
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -2036.5779494641
Atomization energy at 298.15 K (kcal/mol): -2049.5786809261
Atomization enthalpy at 298.15 K (kcal/mol): -2061.433580954
Atomization free energy at 298.15 K (kcal/mol): -1894.8782596471