Molecule SMILES: CC12CC3(CO3)C1CO2
Rotational constants A, B, C (GHz): 3.16912, 1.4033, 1.18233
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1098.8031
Zero-point vibrational energy (Hartree): 0.15806
Internal energy at 0 K (Hartree): -422.975217
Internal energy at 298.15 K (Hartree): -422.967064
Enthalpy at 298.15 K (Hartree): -422.96612
Free energy at 298.15 K (Hartree): -423.007874
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1829.7691808251
Atomization energy at 298.15 K (kcal/mol): -1841.5399946471
Atomization enthalpy at 298.15 K (kcal/mol): -1852.208902665
Atomization free energy at 298.15 K (kcal/mol): -1700.7508203891