Molecule SMILES: CN=c1[nH]c(co1)N
Rotational constants A, B, C (GHz): 6.75293, 1.31297, 1.11151
Dipole moment mu (Debye): 4.0331
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1040.1251
Zero-point vibrational energy (Hartree): 0.119306
Internal energy at 0 K (Hartree): -395.989996
Internal energy at 298.15 K (Hartree): -395.981925
Enthalpy at 298.15 K (Hartree): -395.980981
Free energy at 298.15 K (Hartree): -396.022567
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1433.754526015
Atomization energy at 298.15 K (kcal/mol): -1442.020702072
Atomization enthalpy at 298.15 K (kcal/mol): -1450.318253579
Atomization free energy at 298.15 K (kcal/mol): -1333.197463783