Molecule SMILES: N=C1OC(=NC=C1)C#C
Rotational constants A, B, C (GHz): 3.48379, 1.34332, 0.96949
Dipole moment mu (Debye): 1.7722
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1121.7555
Zero-point vibrational energy (Hartree): 0.089476
Internal energy at 0 K (Hartree): -415.603943
Internal energy at 298.15 K (Hartree): -415.596576
Enthalpy at 298.15 K (Hartree): -415.595632
Free energy at 298.15 K (Hartree): -415.635983
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1436.944154262
Atomization energy at 298.15 K (kcal/mol): -1443.876246185
Atomization enthalpy at 298.15 K (kcal/mol): -1450.987178173
Atomization free energy at 298.15 K (kcal/mol): -1347.291315923