Molecule SMILES: N=C1C=CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.43336, 1.77902, 1.50976
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 917.2716
Zero-point vibrational energy (Hartree): 0.102649
Internal energy at 0 K (Hartree): -395.720644
Internal energy at 298.15 K (Hartree): -395.713623
Enthalpy at 298.15 K (Hartree): -395.712679
Free energy at 298.15 K (Hartree): -395.752273
Heat capacity at 298.15 K (cal/mol K): 26.689
Atomization energy at 0 K (kcal/mol): -1497.904143576
Atomization energy at 298.15 K (kcal/mol): -1505.941906357
Atomization enthalpy at 298.15 K (kcal/mol): -1513.64583435
Atomization free energy at 298.15 K (kcal/mol): -1401.255834905