Molecule SMILES: Cc1c(c([nH]n1)N)CO
Rotational constants A, B, C (GHz): 2.20092, 1.59134, 0.96507
Dipole moment mu (Debye): 2.2537
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1204.6463
Zero-point vibrational energy (Hartree): 0.148951
Internal energy at 0 K (Hartree): -435.288063
Internal energy at 298.15 K (Hartree): -435.278794
Enthalpy at 298.15 K (Hartree): -435.27785
Free energy at 298.15 K (Hartree): -435.321871
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1716.603580256
Atomization energy at 298.15 K (kcal/mol): -1726.784286272
Atomization enthalpy at 298.15 K (kcal/mol): -1736.860198285
Atomization free energy at 298.15 K (kcal/mol): -1594.32466648