Molecule SMILES: CC1NC1C1=CN=NN1
Rotational constants A, B, C (GHz): 3.77847, 1.06305, 1.05406
Dipole moment mu (Debye): 5.8341
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1201.3769
Zero-point vibrational energy (Hartree): 0.138171
Internal energy at 0 K (Hartree): -414.163009
Internal energy at 298.15 K (Hartree): -414.155082
Enthalpy at 298.15 K (Hartree): -414.154138
Free energy at 298.15 K (Hartree): -414.196226
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1626.202751189
Atomization energy at 298.15 K (kcal/mol): -1636.337021539
Atomization enthalpy at 298.15 K (kcal/mol): -1645.819937547
Atomization free energy at 298.15 K (kcal/mol): -1510.1863772331