Molecule SMILES: CNC(=O)OC(=N)C=O
Rotational constants A, B, C (GHz): 4.20625, 0.87931, 0.73065
Dipole moment mu (Debye): 2.1421
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1461.6722
Zero-point vibrational energy (Hartree): 0.110428
Internal energy at 0 K (Hartree): -491.12943
Internal energy at 298.15 K (Hartree): -491.119909
Enthalpy at 298.15 K (Hartree): -491.118965
Free energy at 298.15 K (Hartree): -491.165973
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1492.9976507051
Atomization energy at 298.15 K (kcal/mol): -1500.353938712
Atomization enthalpy at 298.15 K (kcal/mol): -1508.65086271
Atomization free energy at 298.15 K (kcal/mol): -1392.287476277