Molecule SMILES: CC1C2CC1(C)OC2=O
Rotational constants A, B, C (GHz): 2.63081, 1.56983, 1.23505
Dipole moment mu (Debye): 4.6383
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1077.687
Zero-point vibrational energy (Hartree): 0.159402
Internal energy at 0 K (Hartree): -423.057638
Internal energy at 298.15 K (Hartree): -423.049499
Enthalpy at 298.15 K (Hartree): -423.048555
Free energy at 298.15 K (Hartree): -423.089847
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1881.4891001141
Atomization energy at 298.15 K (kcal/mol): -1893.2686990621
Atomization enthalpy at 298.15 K (kcal/mol): -1903.9376070801
Atomization free energy at 298.15 K (kcal/mol): -1752.1896156461