Molecule SMILES: CC1COC(=N1)C#C
Rotational constants A, B, C (GHz): 5.31454, 1.36955, 1.1615
Dipole moment mu (Debye): 1.2715
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1019.985
Zero-point vibrational energy (Hartree): 0.118341
Internal energy at 0 K (Hartree): -362.646305
Internal energy at 298.15 K (Hartree): -362.638574
Enthalpy at 298.15 K (Hartree): -362.637629
Free energy at 298.15 K (Hartree): -362.678834
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1515.636292898
Atomization energy at 298.15 K (kcal/mol): -1524.117077033
Atomization enthalpy at 298.15 K (kcal/mol): -1532.414001031
Atomization free energy at 298.15 K (kcal/mol): -1415.669089126