Molecule SMILES: CC1CC2(CO)C(O)C12
Rotational constants A, B, C (GHz): 2.83874, 1.15566, 1.00787
Dipole moment mu (Debye): 0.9586
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1279.9566
Zero-point vibrational energy (Hartree): 0.1815
Internal energy at 0 K (Hartree): -424.188603
Internal energy at 298.15 K (Hartree): -424.178971
Enthalpy at 298.15 K (Hartree): -424.178027
Free energy at 298.15 K (Hartree): -424.222766
Heat capacity at 298.15 K (cal/mol K): 36.371
Atomization energy at 0 K (kcal/mol): -1963.3281963851
Atomization energy at 298.15 K (kcal/mol): -1975.9480298841
Atomization enthalpy at 298.15 K (kcal/mol): -1987.802929912
Atomization free energy at 298.15 K (kcal/mol): -1821.883902731