Molecule SMILES: CC1CN1C1=CNN=N1
Rotational constants A, B, C (GHz): 3.70885, 1.19258, 1.12367
Dipole moment mu (Debye): 3.475
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1132.5596
Zero-point vibrational energy (Hartree): 0.137493
Internal energy at 0 K (Hartree): -414.157577
Internal energy at 298.15 K (Hartree): -414.149676
Enthalpy at 298.15 K (Hartree): -414.148732
Free energy at 298.15 K (Hartree): -414.190834
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1622.794122301
Atomization energy at 298.15 K (kcal/mol): -1632.9447078851
Atomization enthalpy at 298.15 K (kcal/mol): -1642.427623893
Atomization free energy at 298.15 K (kcal/mol): -1506.802848705