Molecule SMILES: C1CC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 2.99193, 2.64542, 2.15595
Dipole moment mu (Debye): 1.557
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 745.4598
Zero-point vibrational energy (Hartree): 0.157693
Internal energy at 0 K (Hartree): -347.818347
Internal energy at 298.15 K (Hartree): -347.812335
Enthalpy at 298.15 K (Hartree): -347.811391
Free energy at 298.15 K (Hartree): -347.847985
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1771.8557477061
Atomization energy at 298.15 K (kcal/mol): -1784.0815055531
Atomization enthalpy at 298.15 K (kcal/mol): -1794.158045075
Atomization free energy at 298.15 K (kcal/mol): -1650.326079676