Molecule SMILES: CC12CC3(CO3)C1C2O
Rotational constants A, B, C (GHz): 2.73025, 1.48069, 1.16978
Dipole moment mu (Debye): 2.6301
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1110.3524
Zero-point vibrational energy (Hartree): 0.157581
Internal energy at 0 K (Hartree): -422.974447
Internal energy at 298.15 K (Hartree): -422.96571
Enthalpy at 298.15 K (Hartree): -422.964765
Free energy at 298.15 K (Hartree): -423.00749
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1829.2859988951
Atomization energy at 298.15 K (kcal/mol): -1840.6903474611
Atomization enthalpy at 298.15 K (kcal/mol): -1851.35862797
Atomization free energy at 298.15 K (kcal/mol): -1700.5098569331