Molecule SMILES: C1N=C2NC=CC22NC12
Rotational constants A, B, C (GHz): 3.29058, 1.90326, 1.35295
Dipole moment mu (Debye): 3.1988
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 917.5858
Zero-point vibrational energy (Hartree): 0.128143
Internal energy at 0 K (Hartree): -396.913517
Internal energy at 298.15 K (Hartree): -396.907083
Enthalpy at 298.15 K (Hartree): -396.906138
Free energy at 298.15 K (Hartree): -396.943919
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1618.591067019
Atomization energy at 298.15 K (kcal/mol): -1628.774283071
Atomization enthalpy at 298.15 K (kcal/mol): -1637.663575565
Atomization free energy at 298.15 K (kcal/mol): -1507.801843033