Molecule SMILES: N=C1CN=C(N1)C1CN1
Rotational constants A, B, C (GHz): 5.15448, 0.98639, 0.88425
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1297.0542
Zero-point vibrational energy (Hartree): 0.138446
Internal energy at 0 K (Hartree): -414.188223
Internal energy at 298.15 K (Hartree): -414.180226
Enthalpy at 298.15 K (Hartree): -414.179282
Free energy at 298.15 K (Hartree): -414.221372
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1642.024763115
Atomization energy at 298.15 K (kcal/mol): -1652.115107835
Atomization enthalpy at 298.15 K (kcal/mol): -1661.598023843
Atomization free energy at 298.15 K (kcal/mol): -1525.965718547