Molecule SMILES: c1c(nno1)NCC=O
Rotational constants A, B, C (GHz): 4.08033, 0.99674, 0.8332
Dipole moment mu (Debye): 3.4855
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1278.3763
Zero-point vibrational energy (Hartree): 0.099797
Internal energy at 0 K (Hartree): -469.970326
Internal energy at 298.15 K (Hartree): -469.962248
Enthalpy at 298.15 K (Hartree): -469.961304
Free energy at 298.15 K (Hartree): -470.00457
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1381.230140188
Atomization energy at 298.15 K (kcal/mol): -1388.6033709381
Atomization enthalpy at 298.15 K (kcal/mol): -1396.307298931
Atomization free energy at 298.15 K (kcal/mol): -1285.710720208