Molecule SMILES: CC12CC(O)C1OCO2
Rotational constants A, B, C (GHz): 2.44952, 1.74913, 1.33013
Dipole moment mu (Debye): 2.5402
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1022.0579
Zero-point vibrational energy (Hartree): 0.158976
Internal energy at 0 K (Hartree): -460.14987
Internal energy at 298.15 K (Hartree): -460.14155
Enthalpy at 298.15 K (Hartree): -460.140606
Free energy at 298.15 K (Hartree): -460.182545
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1802.6896574391
Atomization energy at 298.15 K (kcal/mol): -1814.355049749
Atomization enthalpy at 298.15 K (kcal/mol): -1825.023957767
Atomization free energy at 298.15 K (kcal/mol): -1673.426568493