Molecule SMILES: NC1C(OC1C#N)C#C
Rotational constants A, B, C (GHz): 3.72167, 1.07085, 0.90349
Dipole moment mu (Debye): 3.4863
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1237.8498
Zero-point vibrational energy (Hartree): 0.111514
Internal energy at 0 K (Hartree): -416.75046
Internal energy at 298.15 K (Hartree): -416.741673
Enthalpy at 298.15 K (Hartree): -416.740729
Free energy at 298.15 K (Hartree): -416.78439
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1528.542270501
Atomization energy at 298.15 K (kcal/mol): -1536.360405132
Atomization enthalpy at 298.15 K (kcal/mol): -1544.65732913
Atomization free energy at 298.15 K (kcal/mol): -1426.7044624