Molecule SMILES: c1c(nco1)NCC=O
Rotational constants A, B, C (GHz): 4.08004, 0.98852, 0.8287
Dipole moment mu (Debye): 1.865
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1303.6008
Zero-point vibrational energy (Hartree): 0.112736
Internal energy at 0 K (Hartree): -453.968233
Internal energy at 298.15 K (Hartree): -453.960128
Enthalpy at 298.15 K (Hartree): -453.959183
Free energy at 298.15 K (Hartree): -454.002286
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1528.520935195
Atomization energy at 298.15 K (kcal/mol): -1536.7664034551
Atomization enthalpy at 298.15 K (kcal/mol): -1545.062699944
Atomization free energy at 298.15 K (kcal/mol): -1426.5042870291