Molecule SMILES: CC1=NC2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.3478, 1.95699, 1.57371
Dipole moment mu (Debye): 1.5188
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 864.8472
Zero-point vibrational energy (Hartree): 0.126595
Internal energy at 0 K (Hartree): -396.908334
Internal energy at 298.15 K (Hartree): -396.901744
Enthalpy at 298.15 K (Hartree): -396.9008
Free energy at 298.15 K (Hartree): -396.939098
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1615.338687872
Atomization energy at 298.15 K (kcal/mol): -1625.42401252
Atomization enthalpy at 298.15 K (kcal/mol): -1634.313932523
Atomization free energy at 298.15 K (kcal/mol): -1504.776622144