Molecule SMILES: CNC(=O)C=O
Rotational constants A, B, C (GHz): 10.0137, 2.20959, 1.83112
Dipole moment mu (Debye): 5.2806
Isotropic polarizability alpha (Bohr^3): 45.79
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 633.9378
Zero-point vibrational energy (Hartree): 0.083118
Internal energy at 0 K (Hartree): -322.454079
Internal energy at 298.15 K (Hartree): -322.447243
Enthalpy at 298.15 K (Hartree): -322.446299
Free energy at 298.15 K (Hartree): -322.485128
Heat capacity at 298.15 K (cal/mol K): 21.909
Atomization energy at 0 K (kcal/mol): -1066.375616911
Atomization energy at 298.15 K (kcal/mol): -1071.861928098
Atomization enthalpy at 298.15 K (kcal/mol): -1077.788750603
Atomization free energy at 298.15 K (kcal/mol): -996.848874729