Molecule SMILES: CCC(=O)NCC#CC
Rotational constants A, B, C (GHz): 4.05548, 0.57918, 0.54482
Dipole moment mu (Debye): 3.6356
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 2110.2368
Zero-point vibrational energy (Hartree): 0.168181
Internal energy at 0 K (Hartree): -403.165039
Internal energy at 298.15 K (Hartree): -403.153632
Enthalpy at 298.15 K (Hartree): -403.152688
Free energy at 298.15 K (Hartree): -403.205484
Heat capacity at 298.15 K (cal/mol K): 37.917
Atomization energy at 0 K (kcal/mol): -1936.613255728
Atomization energy at 298.15 K (kcal/mol): -1947.230708008
Atomization enthalpy at 298.15 K (kcal/mol): -1958.492612031
Atomization free energy at 298.15 K (kcal/mol): -1805.7443712511