Molecule SMILES: CN=C1C2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.80003, 1.54025, 1.32669
Dipole moment mu (Debye): 1.5329
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 973.444
Zero-point vibrational energy (Hartree): 0.125546
Internal energy at 0 K (Hartree): -396.875578
Internal energy at 298.15 K (Hartree): -396.868537
Enthalpy at 298.15 K (Hartree): -396.867592
Free energy at 298.15 K (Hartree): -396.90706
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1594.784003068
Atomization energy at 298.15 K (kcal/mol): -1604.586321157
Atomization enthalpy at 298.15 K (kcal/mol): -1613.475613651
Atomization free energy at 298.15 K (kcal/mol): -1484.672488802