Molecule SMILES: CC1=CC2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.68839, 1.58915, 1.14592
Dipole moment mu (Debye): 3.0393
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1120.4822
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -385.927445
Internal energy at 298.15 K (Hartree): -385.918643
Enthalpy at 298.15 K (Hartree): -385.917699
Free energy at 298.15 K (Hartree): -385.960684
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1936.46767364
Atomization energy at 298.15 K (kcal/mol): -1947.8318616301
Atomization enthalpy at 298.15 K (kcal/mol): -1958.500769648
Atomization free energy at 298.15 K (kcal/mol): -1808.0705471141