Molecule SMILES: N=C1OC=NC=C1C#C
Rotational constants A, B, C (GHz): 3.13338, 1.52632, 1.02636
Dipole moment mu (Debye): 1.2293
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1062.1463
Zero-point vibrational energy (Hartree): 0.089723
Internal energy at 0 K (Hartree): -415.605376
Internal energy at 298.15 K (Hartree): -415.597993
Enthalpy at 298.15 K (Hartree): -415.597048
Free energy at 298.15 K (Hartree): -415.637389
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1437.843374659
Atomization energy at 298.15 K (kcal/mol): -1444.765426438
Atomization enthalpy at 298.15 K (kcal/mol): -1451.875730917
Atomization free energy at 298.15 K (kcal/mol): -1348.173593577