Molecule SMILES: C1C=CC2N3C=NCC123
Rotational constants A, B, C (GHz): 4.1686, 1.54891, 1.29869
Dipole moment mu (Debye): 2.2047
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 968.3023
Zero-point vibrational energy (Hartree): 0.138999
Internal energy at 0 K (Hartree): -380.862723
Internal energy at 298.15 K (Hartree): -380.856256
Enthalpy at 298.15 K (Hartree): -380.855312
Free energy at 298.15 K (Hartree): -380.893226
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1735.3215462171
Atomization energy at 298.15 K (kcal/mol): -1746.373234725
Atomization enthalpy at 298.15 K (kcal/mol): -1755.856150733
Atomization free energy at 298.15 K (kcal/mol): -1618.2183266731