Molecule SMILES: CC12CC(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.53978, 1.58515, 1.2297
Dipole moment mu (Debye): 3.3318
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1046.5639
Zero-point vibrational energy (Hartree): 0.135436
Internal energy at 0 K (Hartree): -458.976402
Internal energy at 298.15 K (Hartree): -458.968229
Enthalpy at 298.15 K (Hartree): -458.967285
Free energy at 298.15 K (Hartree): -459.009063
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1694.1795461411
Atomization energy at 298.15 K (kcal/mol): -1704.160076786
Atomization enthalpy at 298.15 K (kcal/mol): -1713.6429927941
Atomization free energy at 298.15 K (kcal/mol): -1578.2786338411