Molecule SMILES: CC1NC1C1=CNN=C1
Rotational constants A, B, C (GHz): 3.71913, 1.0541, 1.0304
Dipole moment mu (Debye): 3.4835
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1233.9379
Zero-point vibrational energy (Hartree): 0.150277
Internal energy at 0 K (Hartree): -398.12529
Internal energy at 298.15 K (Hartree): -398.117201
Enthalpy at 298.15 K (Hartree): -398.116256
Free energy at 298.15 K (Hartree): -398.158599
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1751.137910562
Atomization energy at 298.15 K (kcal/mol): -1762.0597047071
Atomization enthalpy at 298.15 K (kcal/mol): -1772.134989211
Atomization free energy at 298.15 K (kcal/mol): -1628.801893467