Molecule SMILES: C1C2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.59655, 2.57318, 2.49006
Dipole moment mu (Debye): 1.5607
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 670.5386
Zero-point vibrational energy (Hartree): 0.133619
Internal energy at 0 K (Hartree): -346.567746
Internal energy at 298.15 K (Hartree): -346.562385
Enthalpy at 298.15 K (Hartree): -346.561441
Free energy at 298.15 K (Hartree): -346.596739
Heat capacity at 298.15 K (cal/mol K): 23.407
Atomization energy at 0 K (kcal/mol): -1614.943984711
Atomization energy at 298.15 K (kcal/mol): -1625.8011454291
Atomization enthalpy at 298.15 K (kcal/mol): -1634.691692941
Atomization free energy at 298.15 K (kcal/mol): -1506.3805351481