Molecule SMILES: CN=CNc1c[nH]nn1
Rotational constants A, B, C (GHz): 4.9817, 0.91952, 0.77998
Dipole moment mu (Debye): 2.6254
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1410.6363
Zero-point vibrational energy (Hartree): 0.126064
Internal energy at 0 K (Hartree): -430.248066
Internal energy at 298.15 K (Hartree): -430.239816
Enthalpy at 298.15 K (Hartree): -430.238872
Free energy at 298.15 K (Hartree): -430.281386
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1530.972612858
Atomization energy at 298.15 K (kcal/mol): -1540.015017548
Atomization enthalpy at 298.15 K (kcal/mol): -1548.904937551
Atomization free energy at 298.15 K (kcal/mol): -1421.398246296