Molecule SMILES: N=C1C=NOC=C1C#C
Rotational constants A, B, C (GHz): 3.08558, 1.48582, 1.00289
Dipole moment mu (Debye): 0.4628
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1080.9405
Zero-point vibrational energy (Hartree): 0.08908
Internal energy at 0 K (Hartree): -415.545582
Internal energy at 298.15 K (Hartree): -415.538158
Enthalpy at 298.15 K (Hartree): -415.537214
Free energy at 298.15 K (Hartree): -415.577655
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1400.322101513
Atomization energy at 298.15 K (kcal/mol): -1407.218425423
Atomization enthalpy at 298.15 K (kcal/mol): -1414.329357411
Atomization free energy at 298.15 K (kcal/mol): -1310.689970971