Molecule SMILES: c1c(c([nH]n1)N)CO
Rotational constants A, B, C (GHz): 3.56302, 1.83655, 1.2745
Dipole moment mu (Debye): 2.5225
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 911.5074
Zero-point vibrational energy (Hartree): 0.121612
Internal energy at 0 K (Hartree): -395.991304
Internal energy at 298.15 K (Hartree): -395.983793
Enthalpy at 298.15 K (Hartree): -395.982849
Free energy at 298.15 K (Hartree): -396.022967
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1434.575307787
Atomization energy at 298.15 K (kcal/mol): -1443.192888884
Atomization enthalpy at 298.15 K (kcal/mol): -1451.490440391
Atomization free energy at 298.15 K (kcal/mol): -1333.448467383