Molecule SMILES: C1C2N1CC1=NNC=C21
Rotational constants A, B, C (GHz): 4.12831, 1.55886, 1.23408
Dipole moment mu (Debye): 2.7975
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 972.6323
Zero-point vibrational energy (Hartree): 0.128902
Internal energy at 0 K (Hartree): -396.917644
Internal energy at 298.15 K (Hartree): -396.911325
Enthalpy at 298.15 K (Hartree): -396.910381
Free energy at 298.15 K (Hartree): -396.948146
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1621.180796662
Atomization energy at 298.15 K (kcal/mol): -1631.436176249
Atomization enthalpy at 298.15 K (kcal/mol): -1640.326096252
Atomization free energy at 298.15 K (kcal/mol): -1510.454323576