Molecule SMILES: C1OC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.80574, 2.79687, 2.72451
Dipole moment mu (Debye): 1.3296
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 678.4632
Zero-point vibrational energy (Hartree): 0.133565
Internal energy at 0 K (Hartree): -346.597731
Internal energy at 298.15 K (Hartree): -346.592062
Enthalpy at 298.15 K (Hartree): -346.591117
Free energy at 298.15 K (Hartree): -346.626962
Heat capacity at 298.15 K (cal/mol K): 24.216
Atomization energy at 0 K (kcal/mol): -1633.759842076
Atomization energy at 298.15 K (kcal/mol): -1644.423730022
Atomization enthalpy at 298.15 K (kcal/mol): -1653.313650025
Atomization free energy at 298.15 K (kcal/mol): -1525.345739655