Molecule SMILES: CC1OC(C)C=C1
Rotational constants A, B, C (GHz): 4.66538, 2.24818, 1.8119
Dipole moment mu (Debye): 1.3262
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 766.1778
Zero-point vibrational energy (Hartree): 0.147908
Internal energy at 0 K (Hartree): -309.732713
Internal energy at 298.15 K (Hartree): -309.725486
Enthalpy at 298.15 K (Hartree): -309.724542
Free energy at 298.15 K (Hartree): -309.763832
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1621.967692948
Atomization energy at 298.15 K (kcal/mol): -1632.541847107
Atomization enthalpy at 298.15 K (kcal/mol): -1642.026018133
Atomization free energy at 298.15 K (kcal/mol): -1510.494484152