Molecule SMILES: c1cnc([nH]1)NCC=O
Rotational constants A, B, C (GHz): 6.76333, 0.725, 0.6764
Dipole moment mu (Debye): 2.8289
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1576.2133
Zero-point vibrational energy (Hartree): 0.125019
Internal energy at 0 K (Hartree): -434.098744
Internal energy at 298.15 K (Hartree): -434.090191
Enthalpy at 298.15 K (Hartree): -434.089246
Free energy at 298.15 K (Hartree): -434.133942
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1598.146823799
Atomization energy at 298.15 K (kcal/mol): -1606.999720771
Atomization enthalpy at 298.15 K (kcal/mol): -1615.889013265
Atomization free energy at 298.15 K (kcal/mol): -1490.111109305