Molecule SMILES: CC1CC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.59376, 1.60729, 1.2054
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1108.2762
Zero-point vibrational energy (Hartree): 0.182587
Internal energy at 0 K (Hartree): -387.045188
Internal energy at 298.15 K (Hartree): -387.036892
Enthalpy at 298.15 K (Hartree): -387.035948
Free energy at 298.15 K (Hartree): -387.078445
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -2010.0098459131
Atomization energy at 298.15 K (kcal/mol): -2023.4686589451
Atomization enthalpy at 298.15 K (kcal/mol): -2035.323558973
Atomization free energy at 298.15 K (kcal/mol): -1868.2530527771