Molecule SMILES: C#CCCOCC(=O)N
Rotational constants A, B, C (GHz): 7.40004, 0.5312, 0.5022
Dipole moment mu (Debye): 4.1678
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 2089.7662
Zero-point vibrational energy (Hartree): 0.144043
Internal energy at 0 K (Hartree): -439.068697
Internal energy at 298.15 K (Hartree): -439.057984
Enthalpy at 298.15 K (Hartree): -439.05704
Free energy at 298.15 K (Hartree): -439.10657
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -1739.824550801
Atomization energy at 298.15 K (kcal/mol): -1749.09976133
Atomization enthalpy at 298.15 K (kcal/mol): -1759.175673343
Atomization free energy at 298.15 K (kcal/mol): -1620.456651276