Molecule SMILES: CN1N=CC=C1C1CN1
Rotational constants A, B, C (GHz): 3.06993, 1.37447, 1.01553
Dipole moment mu (Debye): 1.2166
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1167.874
Zero-point vibrational energy (Hartree): 0.150139
Internal energy at 0 K (Hartree): -398.120907
Internal energy at 298.15 K (Hartree): -398.112616
Enthalpy at 298.15 K (Hartree): -398.111672
Free energy at 298.15 K (Hartree): -398.154746
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1748.387538615
Atomization energy at 298.15 K (kcal/mol): -1759.182575942
Atomization enthalpy at 298.15 K (kcal/mol): -1769.258487955
Atomization free energy at 298.15 K (kcal/mol): -1626.38410129