Molecule SMILES: CC12CC(=O)C1(CO)O2
Rotational constants A, B, C (GHz): 2.30855, 1.55653, 1.07825
Dipole moment mu (Debye): 3.7387
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1134.8176
Zero-point vibrational energy (Hartree): 0.13311
Internal energy at 0 K (Hartree): -458.94027
Internal energy at 298.15 K (Hartree): -458.931226
Enthalpy at 298.15 K (Hartree): -458.930282
Free energy at 298.15 K (Hartree): -458.974361
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1671.5063909531
Atomization energy at 298.15 K (kcal/mol): -1680.940361259
Atomization enthalpy at 298.15 K (kcal/mol): -1690.423277267
Atomization free energy at 298.15 K (kcal/mol): -1556.502816523