Molecule SMILES: CNC(C=O)C#CC=O
Rotational constants A, B, C (GHz): 3.54112, 0.69313, 0.6078
Dipole moment mu (Debye): 2.717
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1769.2968
Zero-point vibrational energy (Hartree): 0.12064
Internal energy at 0 K (Hartree): -437.847789
Internal energy at 298.15 K (Hartree): -437.837539
Enthalpy at 298.15 K (Hartree): -437.836594
Free energy at 298.15 K (Hartree): -437.884768
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1601.545412543
Atomization energy at 298.15 K (kcal/mol): -1609.334054251
Atomization enthalpy at 298.15 K (kcal/mol): -1618.223346745
Atomization free energy at 298.15 K (kcal/mol): -1494.987481744