Molecule SMILES: CC1CC2C(CC2=O)O1
Rotational constants A, B, C (GHz): 3.25058, 1.27981, 1.10307
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1153.7003
Zero-point vibrational energy (Hartree): 0.159092
Internal energy at 0 K (Hartree): -423.048854
Internal energy at 298.15 K (Hartree): -423.040714
Enthalpy at 298.15 K (Hartree): -423.039769
Free energy at 298.15 K (Hartree): -423.081901
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1875.9770610581
Atomization energy at 298.15 K (kcal/mol): -1887.7560324971
Atomization enthalpy at 298.15 K (kcal/mol): -1898.424313006
Atomization free energy at 298.15 K (kcal/mol): -1747.2034291321