Molecule SMILES: CC1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 5.26925, 1.39532, 1.2353
Dipole moment mu (Debye): 2.7448
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 985.6476
Zero-point vibrational energy (Hartree): 0.128766
Internal energy at 0 K (Hartree): -383.716191
Internal energy at 298.15 K (Hartree): -383.708563
Enthalpy at 298.15 K (Hartree): -383.707619
Free energy at 298.15 K (Hartree): -383.748134
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1571.418705453
Atomization energy at 298.15 K (kcal/mol): -1580.8526757591
Atomization enthalpy at 298.15 K (kcal/mol): -1589.743223271
Atomization free energy at 298.15 K (kcal/mol): -1464.450383768