Molecule SMILES: CC(CO)(OC=N)C#C
Rotational constants A, B, C (GHz): 1.90068, 1.2678, 1.23525
Dipole moment mu (Debye): 4.3
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1200.3217
Zero-point vibrational energy (Hartree): 0.14376
Internal energy at 0 K (Hartree): -439.039838
Internal energy at 298.15 K (Hartree): -439.029563
Enthalpy at 298.15 K (Hartree): -439.028619
Free energy at 298.15 K (Hartree): -439.075006
Heat capacity at 298.15 K (cal/mol K): 37.066
Atomization energy at 0 K (kcal/mol): -1721.71526857
Atomization energy at 298.15 K (kcal/mol): -1731.265328041
Atomization enthalpy at 298.15 K (kcal/mol): -1741.341240054
Atomization free energy at 298.15 K (kcal/mol): -1600.6499572