Molecule SMILES: C1C2OC1C1=CCCC21
Rotational constants A, B, C (GHz): 3.69286, 1.52457, 1.33403
Dipole moment mu (Debye): 1.7507
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1003.6929
Zero-point vibrational energy (Hartree): 0.162729
Internal energy at 0 K (Hartree): -385.860832
Internal energy at 298.15 K (Hartree): -385.854319
Enthalpy at 298.15 K (Hartree): -385.853375
Free energy at 298.15 K (Hartree): -385.89147
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1894.6674166231
Atomization energy at 298.15 K (kcal/mol): -1907.467972714
Atomization enthalpy at 298.15 K (kcal/mol): -1918.136880732
Atomization free energy at 298.15 K (kcal/mol): -1764.638139188