Molecule SMILES: CC12CC(CCC1=O)O2
Rotational constants A, B, C (GHz): 2.35613, 1.9701, 1.32667
Dipole moment mu (Debye): 2.593
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1007.7233
Zero-point vibrational energy (Hartree): 0.15966
Internal energy at 0 K (Hartree): -423.047011
Internal energy at 298.15 K (Hartree): -423.038964
Enthalpy at 298.15 K (Hartree): -423.03802
Free energy at 298.15 K (Hartree): -423.079475
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1874.8205619711
Atomization energy at 298.15 K (kcal/mol): -1886.6578917471
Atomization enthalpy at 298.15 K (kcal/mol): -1897.3267997651
Atomization free energy at 298.15 K (kcal/mol): -1745.6810922981