Molecule SMILES: c1[nH]c(c(n1)NC=O)O
Rotational constants A, B, C (GHz): 3.37576, 1.4474, 1.01304
Dipole moment mu (Debye): 1.7322
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1072.2861
Zero-point vibrational energy (Hartree): 0.103499
Internal energy at 0 K (Hartree): -470.075119
Internal energy at 298.15 K (Hartree): -470.0678
Enthalpy at 298.15 K (Hartree): -470.066856
Free energy at 298.15 K (Hartree): -470.107421
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1446.988690825
Atomization energy at 298.15 K (kcal/mol): -1454.838200906
Atomization enthalpy at 298.15 K (kcal/mol): -1462.542128899
Atomization free energy at 298.15 K (kcal/mol): -1350.250648367