Molecule SMILES: CC(=O)CNC(=O)C#C
Rotational constants A, B, C (GHz): 4.03323, 0.77714, 0.65684
Dipole moment mu (Debye): 2.5106
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1631.0151
Zero-point vibrational energy (Hartree): 0.120338
Internal energy at 0 K (Hartree): -437.900302
Internal energy at 298.15 K (Hartree): -437.890134
Enthalpy at 298.15 K (Hartree): -437.88919
Free energy at 298.15 K (Hartree): -437.937763
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1634.4977926601
Atomization energy at 298.15 K (kcal/mol): -1642.337890106
Atomization enthalpy at 298.15 K (kcal/mol): -1651.227810109
Atomization free energy at 298.15 K (kcal/mol): -1528.2423211991