Molecule SMILES: O=CC1=CNCC1C#C
Rotational constants A, B, C (GHz): 2.0718, 1.69784, 0.99273
Dipole moment mu (Debye): 5.5295
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1152.7479
Zero-point vibrational energy (Hartree): 0.124075
Internal energy at 0 K (Hartree): -400.733965
Internal energy at 298.15 K (Hartree): -400.725466
Enthalpy at 298.15 K (Hartree): -400.724522
Free energy at 298.15 K (Hartree): -400.767508
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1666.79568089
Atomization energy at 298.15 K (kcal/mol): -1675.683718366
Atomization enthalpy at 298.15 K (kcal/mol): -1684.573638369
Atomization free energy at 298.15 K (kcal/mol): -1558.3376528391