Molecule SMILES: N=C1NC(=NC=C1)C#C
Rotational constants A, B, C (GHz): 3.46911, 1.30652, 0.94908
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1154.1101
Zero-point vibrational energy (Hartree): 0.102962
Internal energy at 0 K (Hartree): -395.739238
Internal energy at 298.15 K (Hartree): -395.731843
Enthalpy at 298.15 K (Hartree): -395.730899
Free energy at 298.15 K (Hartree): -395.771173
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1509.572045922
Atomization energy at 298.15 K (kcal/mol): -1517.375120337
Atomization enthalpy at 298.15 K (kcal/mol): -1525.07904833
Atomization free energy at 298.15 K (kcal/mol): -1413.115755005