Molecule SMILES: C1C2OC3C4C=C1C2C34
Rotational constants A, B, C (GHz): 3.12394, 2.30028, 1.92668
Dipole moment mu (Debye): 0.9361
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 784.4277
Zero-point vibrational energy (Hartree): 0.139325
Internal energy at 0 K (Hartree): -384.637571
Internal energy at 298.15 K (Hartree): -384.631996
Enthalpy at 298.15 K (Hartree): -384.631052
Free energy at 298.15 K (Hartree): -384.667023
Heat capacity at 298.15 K (cal/mol K): 24.951
Atomization energy at 0 K (kcal/mol): -1754.911749688
Atomization energy at 298.15 K (kcal/mol): -1766.523803733
Atomization enthalpy at 298.15 K (kcal/mol): -1776.006719741
Atomization free energy at 298.15 K (kcal/mol): -1637.509208351