Molecule SMILES: CC1C2CC1(C=O)C2C
Rotational constants A, B, C (GHz): 1.91062, 1.57545, 1.17099
Dipole moment mu (Debye): 2.9418
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1192.1963
Zero-point vibrational energy (Hartree): 0.181512
Internal energy at 0 K (Hartree): -387.052559
Internal energy at 298.15 K (Hartree): -387.043363
Enthalpy at 298.15 K (Hartree): -387.042419
Free energy at 298.15 K (Hartree): -387.086525
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -2014.635214752
Atomization energy at 298.15 K (kcal/mol): -2027.5292696841
Atomization enthalpy at 298.15 K (kcal/mol): -2039.384169712
Atomization free energy at 298.15 K (kcal/mol): -1873.3233254971