Molecule SMILES: CC12CC3CC1(O)C2O3
Rotational constants A, B, C (GHz): 2.4468, 1.9329, 1.49909
Dipole moment mu (Debye): 0.627
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 958.9997
Zero-point vibrational energy (Hartree): 0.160405
Internal energy at 0 K (Hartree): -423.023726
Internal energy at 298.15 K (Hartree): -423.016124
Enthalpy at 298.15 K (Hartree): -423.01518
Free energy at 298.15 K (Hartree): -423.055158
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1860.2090149061
Atomization energy at 298.15 K (kcal/mol): -1872.3255861871
Atomization enthalpy at 298.15 K (kcal/mol): -1882.994494205
Atomization free energy at 298.15 K (kcal/mol): -1730.4219559451