Molecule SMILES: CNC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 5.20886, 1.20063, 0.98177
Dipole moment mu (Debye): 3.7165
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.1188
HOMO-LUMO gap (Hartree): 0.1268
Electronic spatial extent r2 (Bohr^2): 1110.57
Zero-point vibrational energy (Hartree): 0.093124
Internal energy at 0 K (Hartree): -435.772305
Internal energy at 298.15 K (Hartree): -435.763593
Enthalpy at 298.15 K (Hartree): -435.762649
Free energy at 298.15 K (Hartree): -435.806922
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1321.6933412861
Atomization energy at 298.15 K (kcal/mol): -1327.780178586
Atomization enthalpy at 298.15 K (kcal/mol): -1334.891738083
Atomization free energy at 298.15 K (kcal/mol): -1235.895290734