Molecule SMILES: C(C(=O)N(C=O)C=O)N
Rotational constants A, B, C (GHz): 3.16438, 1.04657, 0.79364
Dipole moment mu (Debye): 3.6222
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1347.7816
Zero-point vibrational energy (Hartree): 0.110352
Internal energy at 0 K (Hartree): -491.127127
Internal energy at 298.15 K (Hartree): -491.117344
Enthalpy at 298.15 K (Hartree): -491.1164
Free energy at 298.15 K (Hartree): -491.164826
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1491.552497478
Atomization energy at 298.15 K (kcal/mol): -1498.744378127
Atomization enthalpy at 298.15 K (kcal/mol): -1507.041302125
Atomization free energy at 298.15 K (kcal/mol): -1391.567723454