Molecule SMILES: C(C=O)NC=O
Rotational constants A, B, C (GHz): 12.11679, 1.70392, 1.61189
Dipole moment mu (Debye): 3.1684
Isotropic polarizability alpha (Bohr^3): 45.39
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 701.3499
Zero-point vibrational energy (Hartree): 0.083436
Internal energy at 0 K (Hartree): -322.45625
Internal energy at 298.15 K (Hartree): -322.449687
Enthalpy at 298.15 K (Hartree): -322.448743
Free energy at 298.15 K (Hartree): -322.487435
Heat capacity at 298.15 K (cal/mol K): 21.048
Atomization energy at 0 K (kcal/mol): -1067.73793895
Atomization energy at 298.15 K (kcal/mol): -1073.395560094
Atomization enthalpy at 298.15 K (kcal/mol): -1079.322382599
Atomization free energy at 298.15 K (kcal/mol): -998.296537992