Molecule SMILES: CC1COC(C)C=C1
Rotational constants A, B, C (GHz): 3.51484, 1.63044, 1.41982
Dipole moment mu (Debye): 1.0534
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 992.7909
Zero-point vibrational energy (Hartree): 0.177617
Internal energy at 0 K (Hartree): -349.020521
Internal energy at 298.15 K (Hartree): -349.01243
Enthalpy at 298.15 K (Hartree): -349.011486
Free energy at 298.15 K (Hartree): -349.052658
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1898.379132358
Atomization energy at 298.15 K (kcal/mol): -1911.077404482
Atomization enthalpy at 298.15 K (kcal/mol): -1922.339936014
Atomization free energy at 298.15 K (kcal/mol): -1765.046647547