Molecule SMILES: COCC1C(C)C1OC
Rotational constants A, B, C (GHz): 2.081, 1.15439, 0.88158
Dipole moment mu (Debye): 0.7532
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1456.8747
Zero-point vibrational energy (Hartree): 0.203367
Internal energy at 0 K (Hartree): -425.388639
Internal energy at 298.15 K (Hartree): -425.37777
Enthalpy at 298.15 K (Hartree): -425.376826
Free energy at 298.15 K (Hartree): -425.424799
Heat capacity at 298.15 K (cal/mol K): 38.521
Atomization energy at 0 K (kcal/mol): -2088.5099667951
Atomization energy at 298.15 K (kcal/mol): -2102.130677149
Atomization enthalpy at 298.15 K (kcal/mol): -2115.171569187
Atomization free energy at 298.15 K (kcal/mol): -1934.9478468421