Molecule SMILES: N=C1C=C(OC=N1)C#C
Rotational constants A, B, C (GHz): 3.8981, 1.23053, 0.93529
Dipole moment mu (Debye): 3.2912
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1152.9634
Zero-point vibrational energy (Hartree): 0.089939
Internal energy at 0 K (Hartree): -415.600357
Internal energy at 298.15 K (Hartree): -415.593016
Enthalpy at 298.15 K (Hartree): -415.592072
Free energy at 298.15 K (Hartree): -415.632407
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1434.693906988
Atomization energy at 298.15 K (kcal/mol): -1441.642314145
Atomization enthalpy at 298.15 K (kcal/mol): -1448.753246133
Atomization free energy at 298.15 K (kcal/mol): -1345.047343739