Molecule SMILES: CC1OCC1C(O)CO
Rotational constants A, B, C (GHz): 2.88362, 1.01162, 0.82639
Dipole moment mu (Debye): 2.2376
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1420.5343
Zero-point vibrational energy (Hartree): 0.181132
Internal energy at 0 K (Hartree): -461.335401
Internal energy at 298.15 K (Hartree): -461.32543
Enthalpy at 298.15 K (Hartree): -461.324485
Free energy at 298.15 K (Hartree): -461.370979
Heat capacity at 298.15 K (cal/mol K): 36.307
Atomization energy at 0 K (kcal/mol): -1918.7694098041
Atomization energy at 298.15 K (kcal/mol): -1931.175890243
Atomization enthalpy at 298.15 K (kcal/mol): -1943.030162762
Atomization free energy at 298.15 K (kcal/mol): -1777.957017713