Molecule SMILES: CNC(=O)CC=O
Rotational constants A, B, C (GHz): 6.67183, 1.33195, 1.2174
Dipole moment mu (Debye): 3.7723
Isotropic polarizability alpha (Bohr^3): 56.27
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 961.1479
Zero-point vibrational energy (Hartree): 0.111551
Internal energy at 0 K (Hartree): -361.754326
Internal energy at 298.15 K (Hartree): -361.746142
Enthalpy at 298.15 K (Hartree): -361.745197
Free energy at 298.15 K (Hartree): -361.788061
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1350.592640772
Atomization energy at 298.15 K (kcal/mol): -1357.899355568
Atomization enthalpy at 298.15 K (kcal/mol): -1365.60391107
Atomization free energy at 298.15 K (kcal/mol): -1260.253307587