Molecule SMILES: CC1CC(=O)OC1CO
Rotational constants A, B, C (GHz): 1.93651, 1.5724, 0.96479
Dipole moment mu (Debye): 3.9856
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1233.7559
Zero-point vibrational energy (Hartree): 0.15947
Internal energy at 0 K (Hartree): -460.212305
Internal energy at 298.15 K (Hartree): -460.203471
Enthalpy at 298.15 K (Hartree): -460.202527
Free energy at 298.15 K (Hartree): -460.246014
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1841.8681818541
Atomization energy at 298.15 K (kcal/mol): -1853.211034538
Atomization enthalpy at 298.15 K (kcal/mol): -1863.879942556
Atomization free energy at 298.15 K (kcal/mol): -1713.253937214