Molecule SMILES: CC12CC(OC=O)C1O2
Rotational constants A, B, C (GHz): 5.92944, 0.81321, 0.77595
Dipole moment mu (Debye): 5.3398
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1457.8949
Zero-point vibrational energy (Hartree): 0.133446
Internal energy at 0 K (Hartree): -458.947578
Internal energy at 298.15 K (Hartree): -458.93887
Enthalpy at 298.15 K (Hartree): -458.937925
Free energy at 298.15 K (Hartree): -458.981916
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1676.0922267251
Atomization energy at 298.15 K (kcal/mol): -1685.737040055
Atomization enthalpy at 298.15 K (kcal/mol): -1695.2193285541
Atomization free energy at 298.15 K (kcal/mol): -1561.243647018