Molecule SMILES: CNc1c(nn[nH]1)CO
Rotational constants A, B, C (GHz): 1.94848, 1.72356, 0.95643
Dipole moment mu (Debye): 4.7871
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1201.7834
Zero-point vibrational energy (Hartree): 0.137299
Internal energy at 0 K (Hartree): -451.311357
Internal energy at 298.15 K (Hartree): -451.302471
Enthalpy at 298.15 K (Hartree): -451.301527
Free energy at 298.15 K (Hartree): -451.345267
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1582.616603558
Atomization energy at 298.15 K (kcal/mol): -1592.1484652681
Atomization enthalpy at 298.15 K (kcal/mol): -1601.631381276
Atomization free energy at 298.15 K (kcal/mol): -1466.779069667