Molecule SMILES: N=C1C=NNC(=C1)C#C
Rotational constants A, B, C (GHz): 3.67567, 1.23073, 0.92201
Dipole moment mu (Debye): 3.6316
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1180.2457
Zero-point vibrational energy (Hartree): 0.102374
Internal energy at 0 K (Hartree): -395.702435
Internal energy at 298.15 K (Hartree): -395.694832
Enthalpy at 298.15 K (Hartree): -395.693888
Free energy at 298.15 K (Hartree): -395.73456
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1486.477832195
Atomization energy at 298.15 K (kcal/mol): -1494.150384738
Atomization enthalpy at 298.15 K (kcal/mol): -1501.854312731
Atomization free energy at 298.15 K (kcal/mol): -1390.140767988