Molecule SMILES: CC12CC(CC1C=O)O2
Rotational constants A, B, C (GHz): 2.51739, 1.68676, 1.31551
Dipole moment mu (Debye): 1.5534
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1026.3485
Zero-point vibrational energy (Hartree): 0.158848
Internal energy at 0 K (Hartree): -423.023843
Internal energy at 298.15 K (Hartree): -423.015689
Enthalpy at 298.15 K (Hartree): -423.014745
Free energy at 298.15 K (Hartree): -423.056567
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1860.2824334591
Atomization energy at 298.15 K (kcal/mol): -1872.0526197721
Atomization enthalpy at 298.15 K (kcal/mol): -1882.72152779
Atomization free energy at 298.15 K (kcal/mol): -1731.3061161261