Molecule SMILES: O=C1C=CNCC1C#C
Rotational constants A, B, C (GHz): 2.8442, 1.46441, 0.99682
Dipole moment mu (Debye): 5.3639
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1133.3372
Zero-point vibrational energy (Hartree): 0.125003
Internal energy at 0 K (Hartree): -400.74668
Internal energy at 298.15 K (Hartree): -400.738579
Enthalpy at 298.15 K (Hartree): -400.737634
Free energy at 298.15 K (Hartree): -400.779319
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1674.774457825
Atomization energy at 298.15 K (kcal/mol): -1683.9122438831
Atomization enthalpy at 298.15 K (kcal/mol): -1692.801536377
Atomization free energy at 298.15 K (kcal/mol): -1565.7491616381