Molecule SMILES: CCN(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.44766, 1.37678, 0.94786
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1220.9052
Zero-point vibrational energy (Hartree): 0.121528
Internal energy at 0 K (Hartree): -437.895533
Internal energy at 298.15 K (Hartree): -437.885958
Enthalpy at 298.15 K (Hartree): -437.885014
Free energy at 298.15 K (Hartree): -437.930521
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1631.505202239
Atomization energy at 298.15 K (kcal/mol): -1639.717412522
Atomization enthalpy at 298.15 K (kcal/mol): -1648.607332525
Atomization free energy at 298.15 K (kcal/mol): -1523.697901021