Molecule SMILES: C1C2N1CC1=C2NC=C1
Rotational constants A, B, C (GHz): 4.00571, 1.55096, 1.21999
Dipole moment mu (Debye): 2.5461
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 999.6311
Zero-point vibrational energy (Hartree): 0.140207
Internal energy at 0 K (Hartree): -380.873708
Internal energy at 298.15 K (Hartree): -380.867135
Enthalpy at 298.15 K (Hartree): -380.86619
Free energy at 298.15 K (Hartree): -380.904393
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1742.2147325821
Atomization energy at 298.15 K (kcal/mol): -1753.1999051361
Atomization enthalpy at 298.15 K (kcal/mol): -1762.682193635
Atomization free energy at 298.15 K (kcal/mol): -1625.2257196761