Molecule SMILES: C(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 4.48931, 2.25385, 1.50052
Dipole moment mu (Debye): 3.1817
Isotropic polarizability alpha (Bohr^3): 46.65
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 719.5108
Zero-point vibrational energy (Hartree): 0.064864
Internal energy at 0 K (Hartree): -396.500849
Internal energy at 298.15 K (Hartree): -396.494061
Enthalpy at 298.15 K (Hartree): -396.493117
Free energy at 298.15 K (Hartree): -396.532021
Heat capacity at 298.15 K (cal/mol K): 22.07
Atomization energy at 0 K (kcal/mol): -1055.542929044
Atomization energy at 298.15 K (kcal/mol): -1060.170807919
Atomization enthalpy at 298.15 K (kcal/mol): -1065.50400691
Atomization free energy at 298.15 K (kcal/mol): -990.081190164