Molecule SMILES: CNC(=O)C#CC=O
Rotational constants A, B, C (GHz): 6.80656, 0.78305, 0.72072
Dipole moment mu (Debye): 3.8154
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1481.6875
Zero-point vibrational energy (Hartree): 0.093173
Internal energy at 0 K (Hartree): -398.599231
Internal energy at 298.15 K (Hartree): -398.590111
Enthalpy at 298.15 K (Hartree): -398.589167
Free energy at 298.15 K (Hartree): -398.635085
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1349.763701383
Atomization energy at 298.15 K (kcal/mol): -1355.59514252
Atomization enthalpy at 298.15 K (kcal/mol): -1362.706702017
Atomization free energy at 298.15 K (kcal/mol): -1264.997903136