Molecule SMILES: CCOC(=N)OCC#C
Rotational constants A, B, C (GHz): 4.81291, 0.66681, 0.59217
Dipole moment mu (Debye): 0.9465
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1851.1154
Zero-point vibrational energy (Hartree): 0.144458
Internal energy at 0 K (Hartree): -439.053507
Internal energy at 298.15 K (Hartree): -439.043278
Enthalpy at 298.15 K (Hartree): -439.042334
Free energy at 298.15 K (Hartree): -439.089917
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -1730.2926890911
Atomization energy at 298.15 K (kcal/mol): -1739.871613976
Atomization enthalpy at 298.15 K (kcal/mol): -1749.947525989
Atomization free energy at 298.15 K (kcal/mol): -1610.0067438991