Molecule SMILES: CNC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.21246, 1.8013, 1.20581
Dipole moment mu (Debye): 2.1347
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1048.6978
Zero-point vibrational energy (Hartree): 0.138813
Internal energy at 0 K (Hartree): -401.014914
Internal energy at 298.15 K (Hartree): -401.005536
Enthalpy at 298.15 K (Hartree): -401.004592
Free energy at 298.15 K (Hartree): -401.049698
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1609.923285202
Atomization energy at 298.15 K (kcal/mol): -1619.147039993
Atomization enthalpy at 298.15 K (kcal/mol): -1628.63058351
Atomization free energy at 298.15 K (kcal/mol): -1497.744128781