Molecule SMILES: CC1C2(O)CC(O)C12O
Rotational constants A, B, C (GHz): 1.95398, 1.48666, 1.40322
Dipole moment mu (Debye): 1.07
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1093.5618
Zero-point vibrational energy (Hartree): 0.156435
Internal energy at 0 K (Hartree): -460.119116
Internal energy at 298.15 K (Hartree): -460.109336
Enthalpy at 298.15 K (Hartree): -460.108391
Free energy at 298.15 K (Hartree): -460.152966
Heat capacity at 298.15 K (cal/mol K): 36.736
Atomization energy at 0 K (kcal/mol): -1783.3912456531
Atomization energy at 298.15 K (kcal/mol): -1794.1404748231
Atomization enthalpy at 298.15 K (kcal/mol): -1804.808755332
Atomization free energy at 298.15 K (kcal/mol): -1654.8654797821