Molecule SMILES: CN=C1NC=NC1C
Rotational constants A, B, C (GHz): 3.48334, 1.81296, 1.27147
Dipole moment mu (Debye): 3.0644
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 969.3304
Zero-point vibrational energy (Hartree): 0.14241
Internal energy at 0 K (Hartree): -360.068929
Internal energy at 298.15 K (Hartree): -360.060544
Enthalpy at 298.15 K (Hartree): -360.0596
Free energy at 298.15 K (Hartree): -360.102054
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1619.618926761
Atomization energy at 298.15 K (kcal/mol): -1629.465797989
Atomization enthalpy at 298.15 K (kcal/mol): -1638.949341506
Atomization free energy at 298.15 K (kcal/mol): -1506.294566415