Molecule SMILES: CN=C1N=CNN=C1N
Rotational constants A, B, C (GHz): 2.71073, 1.60595, 1.01518
Dipole moment mu (Debye): 2.5637
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1124.2885
Zero-point vibrational energy (Hartree): 0.126286
Internal energy at 0 K (Hartree): -430.26617
Internal energy at 298.15 K (Hartree): -430.257674
Enthalpy at 298.15 K (Hartree): -430.25673
Free energy at 298.15 K (Hartree): -430.29965
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1542.333035794
Atomization energy at 298.15 K (kcal/mol): -1551.22107327
Atomization enthalpy at 298.15 K (kcal/mol): -1560.110993273
Atomization free energy at 298.15 K (kcal/mol): -1432.859070672