Molecule SMILES: C1C2CN1C1=C2NC=N1
Rotational constants A, B, C (GHz): 4.17676, 1.65049, 1.4238
Dipole moment mu (Debye): 5.0674
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 906.4631
Zero-point vibrational energy (Hartree): 0.128872
Internal energy at 0 K (Hartree): -396.874433
Internal energy at 298.15 K (Hartree): -396.868236
Enthalpy at 298.15 K (Hartree): -396.867292
Free energy at 298.15 K (Hartree): -396.905698
Heat capacity at 298.15 K (cal/mol K): 25.14
Atomization energy at 0 K (kcal/mol): -1594.065505263
Atomization energy at 298.15 K (kcal/mol): -1604.3974409481
Atomization enthalpy at 298.15 K (kcal/mol): -1613.287360951
Atomization free energy at 298.15 K (kcal/mol): -1483.817821544