Molecule SMILES: CC(O)C(OC=N)C#C
Rotational constants A, B, C (GHz): 2.14435, 1.19017, 0.79717
Dipole moment mu (Debye): 3.025
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1410.8182
Zero-point vibrational energy (Hartree): 0.143439
Internal energy at 0 K (Hartree): -439.038126
Internal energy at 298.15 K (Hartree): -439.027581
Enthalpy at 298.15 K (Hartree): -439.026636
Free energy at 298.15 K (Hartree): -439.074438
Heat capacity at 298.15 K (cal/mol K): 37.008
Atomization energy at 0 K (kcal/mol): -1720.6409731621
Atomization energy at 298.15 K (kcal/mol): -1730.021605203
Atomization enthalpy at 298.15 K (kcal/mol): -1740.096889707
Atomization free energy at 298.15 K (kcal/mol): -1600.293532088