Molecule SMILES: CC1C2CC(C=O)C12C
Rotational constants A, B, C (GHz): 1.96046, 1.54552, 1.42426
Dipole moment mu (Debye): 2.4298
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1115.0707
Zero-point vibrational energy (Hartree): 0.180675
Internal energy at 0 K (Hartree): -387.077582
Internal energy at 298.15 K (Hartree): -387.068125
Enthalpy at 298.15 K (Hartree): -387.06718
Free energy at 298.15 K (Hartree): -387.111671
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -2030.3373724591
Atomization energy at 298.15 K (kcal/mol): -2043.0676475421
Atomization enthalpy at 298.15 K (kcal/mol): -2054.921920061
Atomization free energy at 298.15 K (kcal/mol): -1889.1026668111