Molecule SMILES: CC1CC2(O)CC12C=O
Rotational constants A, B, C (GHz): 2.50905, 1.50634, 1.15441
Dipole moment mu (Debye): 2.7336
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1120.2915
Zero-point vibrational energy (Hartree): 0.157434
Internal energy at 0 K (Hartree): -423.014927
Internal energy at 298.15 K (Hartree): -423.00602
Enthalpy at 298.15 K (Hartree): -423.005075
Free energy at 298.15 K (Hartree): -423.048179
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1854.6875632151
Atomization energy at 298.15 K (kcal/mol): -1865.985235251
Atomization enthalpy at 298.15 K (kcal/mol): -1876.65351576
Atomization free energy at 298.15 K (kcal/mol): -1726.042570634