Molecule SMILES: CC(O)C(=N)OCC#C
Rotational constants A, B, C (GHz): 3.62993, 0.89519, 0.78197
Dipole moment mu (Debye): 3.7944
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1465.9156
Zero-point vibrational energy (Hartree): 0.144432
Internal energy at 0 K (Hartree): -439.050445
Internal energy at 298.15 K (Hartree): -439.040391
Enthalpy at 298.15 K (Hartree): -439.039446
Free energy at 298.15 K (Hartree): -439.086122
Heat capacity at 298.15 K (cal/mol K): 36.177
Atomization energy at 0 K (kcal/mol): -1728.3712565331
Atomization energy at 298.15 K (kcal/mol): -1738.059995493
Atomization enthalpy at 298.15 K (kcal/mol): -1748.135279997
Atomization free energy at 298.15 K (kcal/mol): -1607.625347244