Molecule SMILES: C1NC1C1=CNN=C1
Rotational constants A, B, C (GHz): 6.18591, 1.379, 1.22372
Dipole moment mu (Debye): 3.5719
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 964.745
Zero-point vibrational energy (Hartree): 0.122371
Internal energy at 0 K (Hartree): -358.831101
Internal energy at 298.15 K (Hartree): -358.824437
Enthalpy at 298.15 K (Hartree): -358.823493
Free energy at 298.15 K (Hartree): -358.862575
Heat capacity at 298.15 K (cal/mol K): 24.854
Atomization energy at 0 K (kcal/mol): -1470.722336223
Atomization energy at 298.15 K (kcal/mol): -1479.872044952
Atomization enthalpy at 298.15 K (kcal/mol): -1488.169596459
Atomization free energy at 298.15 K (kcal/mol): -1369.73292029