Molecule SMILES: CC12CC(C1O)C(=O)C2
Rotational constants A, B, C (GHz): 2.75864, 1.49501, 1.20141
Dipole moment mu (Debye): 2.3246
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1078.2078
Zero-point vibrational energy (Hartree): 0.159181
Internal energy at 0 K (Hartree): -423.037394
Internal energy at 298.15 K (Hartree): -423.029193
Enthalpy at 298.15 K (Hartree): -423.028249
Free energy at 298.15 K (Hartree): -423.069597
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1868.7858079181
Atomization energy at 298.15 K (kcal/mol): -1880.5265013081
Atomization enthalpy at 298.15 K (kcal/mol): -1891.1954093261
Atomization free energy at 298.15 K (kcal/mol): -1739.482558396