Molecule SMILES: C1OC2C=CCC2=C1
Rotational constants A, B, C (GHz): 4.40796, 2.09685, 1.52872
Dipole moment mu (Debye): 1.6985
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 818.9168
Zero-point vibrational energy (Hartree): 0.132706
Internal energy at 0 K (Hartree): -346.604908
Internal energy at 298.15 K (Hartree): -346.598709
Enthalpy at 298.15 K (Hartree): -346.597765
Free energy at 298.15 K (Hartree): -346.635129
Heat capacity at 298.15 K (cal/mol K): 24.534
Atomization energy at 0 K (kcal/mol): -1638.2634741691
Atomization energy at 298.15 K (kcal/mol): -1648.594782345
Atomization enthalpy at 298.15 K (kcal/mol): -1657.485329857
Atomization free energy at 298.15 K (kcal/mol): -1530.470605658