Molecule SMILES: CC1(CC1C1CO1)C=O
Rotational constants A, B, C (GHz): 4.10356, 0.9553, 0.89003
Dipole moment mu (Debye): 3.5506
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1334.6901
Zero-point vibrational energy (Hartree): 0.157153
Internal energy at 0 K (Hartree): -423.005744
Internal energy at 298.15 K (Hartree): -422.996601
Enthalpy at 298.15 K (Hartree): -422.995657
Free energy at 298.15 K (Hartree): -423.039839
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1848.9251480681
Atomization energy at 298.15 K (kcal/mol): -1860.0747279801
Atomization enthalpy at 298.15 K (kcal/mol): -1870.743635998
Atomization free energy at 298.15 K (kcal/mol): -1720.809145574