Molecule SMILES: C1C2CN1C1=NNN=C21
Rotational constants A, B, C (GHz): 4.22793, 1.68719, 1.4564
Dipole moment mu (Debye): 1.9424
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 875.7897
Zero-point vibrational energy (Hartree): 0.117265
Internal energy at 0 K (Hartree): -412.907145
Internal energy at 298.15 K (Hartree): -412.901123
Enthalpy at 298.15 K (Hartree): -412.900179
Free energy at 298.15 K (Hartree): -412.937435
Heat capacity at 298.15 K (cal/mol K): 24.328
Atomization energy at 0 K (kcal/mol): -1465.988408327
Atomization energy at 298.15 K (kcal/mol): -1475.540977834
Atomization enthalpy at 298.15 K (kcal/mol): -1483.837901832
Atomization free energy at 298.15 K (kcal/mol): -1361.5062773