Molecule SMILES: Cc1c(c(n[nH]1)O)NC
Rotational constants A, B, C (GHz): 1.94064, 1.80153, 0.99794
Dipole moment mu (Debye): 1.333
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1192.4477
Zero-point vibrational energy (Hartree): 0.148252
Internal energy at 0 K (Hartree): -435.282516
Internal energy at 298.15 K (Hartree): -435.273018
Enthalpy at 298.15 K (Hartree): -435.272074
Free energy at 298.15 K (Hartree): -435.317108
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -1713.122787833
Atomization energy at 298.15 K (kcal/mol): -1723.159794288
Atomization enthalpy at 298.15 K (kcal/mol): -1733.235706301
Atomization free energy at 298.15 K (kcal/mol): -1591.3358411131