Molecule SMILES: CCOC(=N)C#C
Rotational constants A, B, C (GHz): 6.29547, 1.48711, 1.22126
Dipole moment mu (Debye): 0.8369
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 949.7339
Zero-point vibrational energy (Hartree): 0.111582
Internal energy at 0 K (Hartree): -324.549529
Internal energy at 298.15 K (Hartree): -324.54171
Enthalpy at 298.15 K (Hartree): -324.540766
Free energy at 298.15 K (Hartree): -324.581766
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1358.756532862
Atomization energy at 298.15 K (kcal/mol): -1366.292915952
Atomization enthalpy at 298.15 K (kcal/mol): -1373.998098963
Atomization free energy at 298.15 K (kcal/mol): -1267.733214867