Molecule SMILES: CCC1(O)CC2C(O)C12
Rotational constants A, B, C (GHz): 2.5407, 1.38125, 1.11595
Dipole moment mu (Debye): 1.8211
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1185.1969
Zero-point vibrational energy (Hartree): 0.180988
Internal energy at 0 K (Hartree): -424.191553
Internal energy at 298.15 K (Hartree): -424.182153
Enthalpy at 298.15 K (Hartree): -424.181209
Free energy at 298.15 K (Hartree): -424.225137
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1965.1793479351
Atomization energy at 298.15 K (kcal/mol): -1977.9447635221
Atomization enthalpy at 298.15 K (kcal/mol): -1989.79966355
Atomization free energy at 298.15 K (kcal/mol): -1823.37172657