Molecule SMILES: CC1COC1C(O)CO
Rotational constants A, B, C (GHz): 2.81138, 1.06271, 0.85638
Dipole moment mu (Debye): 0.7436
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1395.9362
Zero-point vibrational energy (Hartree): 0.181043
Internal energy at 0 K (Hartree): -461.335783
Internal energy at 298.15 K (Hartree): -461.325629
Enthalpy at 298.15 K (Hartree): -461.324685
Free energy at 298.15 K (Hartree): -461.371626
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1919.0091182421
Atomization energy at 298.15 K (kcal/mol): -1931.300764534
Atomization enthalpy at 298.15 K (kcal/mol): -1943.155664562
Atomization free energy at 298.15 K (kcal/mol): -1778.3630160361