Molecule SMILES: c1[nH]c2c(n1)CNC2=O
Rotational constants A, B, C (GHz): 3.37391, 1.66942, 1.12469
Dipole moment mu (Debye): 1.3233
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 987.5331
Zero-point vibrational energy (Hartree): 0.105172
Internal energy at 0 K (Hartree): -432.939651
Internal energy at 298.15 K (Hartree): -432.932792
Enthalpy at 298.15 K (Hartree): -432.931848
Free energy at 298.15 K (Hartree): -432.971331
Heat capacity at 298.15 K (cal/mol K): 25.736
Atomization energy at 0 K (kcal/mol): -1498.6571543761
Atomization energy at 298.15 K (kcal/mol): -1506.7959461061
Atomization enthalpy at 298.15 K (kcal/mol): -1514.499874099
Atomization free energy at 298.15 K (kcal/mol): -1401.784824992