Molecule SMILES: c1c([nH]nc1N)CO
Rotational constants A, B, C (GHz): 6.69838, 1.21713, 1.06317
Dipole moment mu (Debye): 2.3059
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1065.0681
Zero-point vibrational energy (Hartree): 0.121111
Internal energy at 0 K (Hartree): -395.994208
Internal energy at 298.15 K (Hartree): -395.986485
Enthalpy at 298.15 K (Hartree): -395.98554
Free energy at 298.15 K (Hartree): -396.026388
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1436.397593923
Atomization energy at 298.15 K (kcal/mol): -1444.882143112
Atomization enthalpy at 298.15 K (kcal/mol): -1453.17906711
Atomization free energy at 298.15 K (kcal/mol): -1335.595175672