Molecule SMILES: N1C2C1C1N=CN3C2C13
Rotational constants A, B, C (GHz): 2.94874, 2.32127, 1.93147
Dipole moment mu (Debye): 3.5387
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 775.376
Zero-point vibrational energy (Hartree): 0.128385
Internal energy at 0 K (Hartree): -396.864601
Internal energy at 298.15 K (Hartree): -396.85893
Enthalpy at 298.15 K (Hartree): -396.857986
Free energy at 298.15 K (Hartree): -396.894294
Heat capacity at 298.15 K (cal/mol K): 24.44
Atomization energy at 0 K (kcal/mol): -1587.895836775
Atomization energy at 298.15 K (kcal/mol): -1598.557842194
Atomization enthalpy at 298.15 K (kcal/mol): -1607.447762197
Atomization free energy at 298.15 K (kcal/mol): -1476.661708908