Molecule SMILES: c1c[nH]c(c1O)NC=O
Rotational constants A, B, C (GHz): 3.10937, 1.3276, 0.93037
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1169.7643
Zero-point vibrational energy (Hartree): 0.113457
Internal energy at 0 K (Hartree): -454.000956
Internal energy at 298.15 K (Hartree): -453.992416
Enthalpy at 298.15 K (Hartree): -453.991472
Free energy at 298.15 K (Hartree): -454.035541
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1549.054912202
Atomization energy at 298.15 K (kcal/mol): -1557.027414047
Atomization enthalpy at 298.15 K (kcal/mol): -1565.324338045
Atomization free energy at 298.15 K (kcal/mol): -1447.372098824