Molecule SMILES: CC12CC(O1)C2OC=O
Rotational constants A, B, C (GHz): 3.27164, 1.20645, 1.07837
Dipole moment mu (Debye): 4.8731
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1154.603
Zero-point vibrational energy (Hartree): 0.133849
Internal energy at 0 K (Hartree): -458.916695
Internal energy at 298.15 K (Hartree): -458.908345
Enthalpy at 298.15 K (Hartree): -458.907401
Free energy at 298.15 K (Hartree): -458.949986
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1656.7128662781
Atomization energy at 298.15 K (kcal/mol): -1666.58232783
Atomization enthalpy at 298.15 K (kcal/mol): -1676.065243838
Atomization free energy at 298.15 K (kcal/mol): -1541.2072846481