Molecule SMILES: OCC(NCC=O)C#C
Rotational constants A, B, C (GHz): 2.96449, 0.77634, 0.67215
Dipole moment mu (Debye): 3.4593
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1641.7916
Zero-point vibrational energy (Hartree): 0.144192
Internal energy at 0 K (Hartree): -439.031939
Internal energy at 298.15 K (Hartree): -439.021597
Enthalpy at 298.15 K (Hartree): -439.020653
Free energy at 298.15 K (Hartree): -439.068583
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -1716.7585749791
Atomization energy at 298.15 K (kcal/mol): -1726.2665913471
Atomization enthalpy at 298.15 K (kcal/mol): -1736.34250336
Atomization free energy at 298.15 K (kcal/mol): -1596.619466893