Molecule SMILES: CC1CC2(O)C(CO)C12
Rotational constants A, B, C (GHz): 1.93592, 1.45904, 1.00707
Dipole moment mu (Debye): 0.7749
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1265.4524
Zero-point vibrational energy (Hartree): 0.181166
Internal energy at 0 K (Hartree): -424.183755
Internal energy at 298.15 K (Hartree): -424.174022
Enthalpy at 298.15 K (Hartree): -424.173078
Free energy at 298.15 K (Hartree): -424.218075
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1960.2860327531
Atomization energy at 298.15 K (kcal/mol): -1972.842487843
Atomization enthalpy at 298.15 K (kcal/mol): -1984.697387871
Atomization free energy at 298.15 K (kcal/mol): -1818.940258012