Molecule SMILES: CC12CC1C(OC2)C=O
Rotational constants A, B, C (GHz): 2.81827, 1.32986, 1.26359
Dipole moment mu (Debye): 3.0496
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1104.4768
Zero-point vibrational energy (Hartree): 0.158545
Internal energy at 0 K (Hartree): -423.029343
Internal energy at 298.15 K (Hartree): -423.020894
Enthalpy at 298.15 K (Hartree): -423.01995
Free energy at 298.15 K (Hartree): -423.062454
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1863.7337329591
Atomization energy at 298.15 K (kcal/mol): -1875.3188041171
Atomization enthalpy at 298.15 K (kcal/mol): -1885.987712135
Atomization free energy at 298.15 K (kcal/mol): -1735.0002616091