Molecule SMILES: CC1OC2CC12C(C)=O
Rotational constants A, B, C (GHz): 2.57783, 1.39499, 1.09962
Dipole moment mu (Debye): 2.1393
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1165.205
Zero-point vibrational energy (Hartree): 0.156756
Internal energy at 0 K (Hartree): -423.012073
Internal energy at 298.15 K (Hartree): -423.00295
Enthalpy at 298.15 K (Hartree): -423.002006
Free energy at 298.15 K (Hartree): -423.046126
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1852.8966525291
Atomization energy at 298.15 K (kcal/mol): -1864.0587826211
Atomization enthalpy at 298.15 K (kcal/mol): -1874.727690639
Atomization free energy at 298.15 K (kcal/mol): -1724.754294657