Molecule SMILES: OC1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.87314, 2.16678, 1.49274
Dipole moment mu (Debye): 3.901
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 848.9116
Zero-point vibrational energy (Hartree): 0.120017
Internal energy at 0 K (Hartree): -362.684578
Internal energy at 298.15 K (Hartree): -362.677339
Enthalpy at 298.15 K (Hartree): -362.676394
Free energy at 298.15 K (Hartree): -362.716247
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1539.652944855
Atomization energy at 298.15 K (kcal/mol): -1548.4424634181
Atomization enthalpy at 298.15 K (kcal/mol): -1556.739387416
Atomization free energy at 298.15 K (kcal/mol): -1439.146083343