Molecule SMILES: OC1CC2=C(C1)C=CN2
Rotational constants A, B, C (GHz): 3.64294, 1.33235, 1.12537
Dipole moment mu (Debye): 2.5388
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1098.3394
Zero-point vibrational energy (Hartree): 0.151028
Internal energy at 0 K (Hartree): -401.989309
Internal energy at 298.15 K (Hartree): -401.981911
Enthalpy at 298.15 K (Hartree): -401.980967
Free energy at 298.15 K (Hartree): -402.021008
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1826.6837190721
Atomization energy at 298.15 K (kcal/mol): -1838.0397494451
Atomization enthalpy at 298.15 K (kcal/mol): -1848.115661458
Atomization free energy at 298.15 K (kcal/mol): -1703.697602653