Molecule SMILES: CC1NC1C1=CNN=N1
Rotational constants A, B, C (GHz): 3.79254, 1.07267, 1.05009
Dipole moment mu (Debye): 3.1005
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1201.3384
Zero-point vibrational energy (Hartree): 0.138153
Internal energy at 0 K (Hartree): -414.164956
Internal energy at 298.15 K (Hartree): -414.15705
Enthalpy at 298.15 K (Hartree): -414.156106
Free energy at 298.15 K (Hartree): -414.198053
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1627.4245112121
Atomization energy at 298.15 K (kcal/mol): -1637.5719592511
Atomization enthalpy at 298.15 K (kcal/mol): -1647.054875259
Atomization free energy at 298.15 K (kcal/mol): -1511.3328361761