Molecule SMILES: Cc1c(c([nH]n1)CO)N
Rotational constants A, B, C (GHz): 3.17762, 1.18159, 0.88298
Dipole moment mu (Debye): 3.4404
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1300.2664
Zero-point vibrational energy (Hartree): 0.148083
Internal energy at 0 K (Hartree): -435.280452
Internal energy at 298.15 K (Hartree): -435.270729
Enthalpy at 298.15 K (Hartree): -435.269784
Free energy at 298.15 K (Hartree): -435.315257
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -1711.827609257
Atomization energy at 298.15 K (kcal/mol): -1721.7234261871
Atomization enthalpy at 298.15 K (kcal/mol): -1731.798710691
Atomization free energy at 298.15 K (kcal/mol): -1590.174321954