Molecule SMILES: CC12CC(=O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.34325, 1.4944, 1.20155
Dipole moment mu (Debye): 4.0009
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1117.8546
Zero-point vibrational energy (Hartree): 0.156457
Internal energy at 0 K (Hartree): -423.023932
Internal energy at 298.15 K (Hartree): -423.014329
Enthalpy at 298.15 K (Hartree): -423.013385
Free energy at 298.15 K (Hartree): -423.057957
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1860.3382817601
Atomization energy at 298.15 K (kcal/mol): -1871.199207532
Atomization enthalpy at 298.15 K (kcal/mol): -1881.8681155501
Atomization free energy at 298.15 K (kcal/mol): -1732.178353636