Molecule SMILES: C1OC1C1CO1
Rotational constants A, B, C (GHz): 8.58988, 2.85701, 2.76639
Dipole moment mu (Debye): 1.903
Isotropic polarizability alpha (Bohr^3): 45.96
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 507.0283
Zero-point vibrational energy (Hartree): 0.096139
Internal energy at 0 K (Hartree): -306.31359
Internal energy at 298.15 K (Hartree): -306.308102
Enthalpy at 298.15 K (Hartree): -306.307158
Free energy at 298.15 K (Hartree): -306.34263
Heat capacity at 298.15 K (cal/mol K): 19.299
Atomization energy at 0 K (kcal/mol): -1126.821676354
Atomization energy at 298.15 K (kcal/mol): -1134.043049926
Atomization enthalpy at 298.15 K (kcal/mol): -1140.562868436
Atomization free energy at 298.15 K (kcal/mol): -1049.656894624