Molecule SMILES: CC(O)C#CCNC=O
Rotational constants A, B, C (GHz): 4.97279, 0.51862, 0.49409
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 2181.2659
Zero-point vibrational energy (Hartree): 0.145266
Internal energy at 0 K (Hartree): -439.076682
Internal energy at 298.15 K (Hartree): -439.066012
Enthalpy at 298.15 K (Hartree): -439.065068
Free energy at 298.15 K (Hartree): -439.115459
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -1744.8352101661
Atomization energy at 298.15 K (kcal/mol): -1754.137403582
Atomization enthalpy at 298.15 K (kcal/mol): -1764.213315595
Atomization free energy at 298.15 K (kcal/mol): -1626.0345787771