Molecule SMILES: C1C2CN1C1=NNC=C21
Rotational constants A, B, C (GHz): 4.17926, 1.65132, 1.42372
Dipole moment mu (Debye): 3.4924
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 905.1714
Zero-point vibrational energy (Hartree): 0.129162
Internal energy at 0 K (Hartree): -396.871287
Internal energy at 298.15 K (Hartree): -396.865196
Enthalpy at 298.15 K (Hartree): -396.864252
Free energy at 298.15 K (Hartree): -396.901537
Heat capacity at 298.15 K (cal/mol K): 25.281
Atomization energy at 0 K (kcal/mol): -1592.091361949
Atomization energy at 298.15 K (kcal/mol): -1602.4898135881
Atomization enthalpy at 298.15 K (kcal/mol): -1611.379733591
Atomization free energy at 298.15 K (kcal/mol): -1481.2067565951