Molecule SMILES: C#CCN(CC=O)C=O
Rotational constants A, B, C (GHz): 1.76511, 1.2546, 0.80393
Dipole moment mu (Debye): 1.144
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1379.9954
Zero-point vibrational energy (Hartree): 0.120616
Internal energy at 0 K (Hartree): -437.870987
Internal energy at 298.15 K (Hartree): -437.861251
Enthalpy at 298.15 K (Hartree): -437.860307
Free energy at 298.15 K (Hartree): -437.907253
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1616.1023663251
Atomization energy at 298.15 K (kcal/mol): -1624.2135476591
Atomization enthalpy at 298.15 K (kcal/mol): -1633.103467662
Atomization free energy at 298.15 K (kcal/mol): -1509.097021609