Molecule SMILES: CC1C(CO)CC1CO
Rotational constants A, B, C (GHz): 2.05007, 1.11603, 0.89434
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1427.9637
Zero-point vibrational energy (Hartree): 0.204534
Internal energy at 0 K (Hartree): -425.401731
Internal energy at 298.15 K (Hartree): -425.391225
Enthalpy at 298.15 K (Hartree): -425.390281
Free energy at 298.15 K (Hartree): -425.4373
Heat capacity at 298.15 K (cal/mol K): 38.601
Atomization energy at 0 K (kcal/mol): -2096.7253146231
Atomization energy at 298.15 K (kcal/mol): -2110.5738107441
Atomization enthalpy at 298.15 K (kcal/mol): -2123.6147027821
Atomization free energy at 298.15 K (kcal/mol): -1942.792336851