Molecule SMILES: C1C2N1CC1=C2NC=N1
Rotational constants A, B, C (GHz): 4.08452, 1.58144, 1.24564
Dipole moment mu (Debye): 3.75
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 967.3282
Zero-point vibrational energy (Hartree): 0.128842
Internal energy at 0 K (Hartree): -396.930464
Internal energy at 298.15 K (Hartree): -396.924124
Enthalpy at 298.15 K (Hartree): -396.92318
Free energy at 298.15 K (Hartree): -396.961015
Heat capacity at 298.15 K (cal/mol K): 25.839
Atomization energy at 0 K (kcal/mol): -1629.225462042
Atomization energy at 298.15 K (kcal/mol): -1639.4676639401
Atomization enthalpy at 298.15 K (kcal/mol): -1648.357583943
Atomization free energy at 298.15 K (kcal/mol): -1518.529736897