Molecule SMILES: CC12CC3(CO3)C1(C)O2
Rotational constants A, B, C (GHz): 2.80648, 1.44793, 1.1976
Dipole moment mu (Debye): 0.6951
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1112.8989
Zero-point vibrational energy (Hartree): 0.156263
Internal energy at 0 K (Hartree): -422.97986
Internal energy at 298.15 K (Hartree): -422.97089
Enthalpy at 298.15 K (Hartree): -422.969946
Free energy at 298.15 K (Hartree): -423.013103
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1832.682705112
Atomization energy at 298.15 K (kcal/mol): -1843.9408440811
Atomization enthalpy at 298.15 K (kcal/mol): -1854.609752099
Atomization free energy at 298.15 K (kcal/mol): -1704.0320649501