Molecule SMILES: OCC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 1.95308, 1.62515, 1.29935
Dipole moment mu (Debye): 2.5853
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1061.1419
Zero-point vibrational energy (Hartree): 0.123
Internal energy at 0 K (Hartree): -437.837323
Internal energy at 298.15 K (Hartree): -437.828587
Enthalpy at 298.15 K (Hartree): -437.827643
Free energy at 298.15 K (Hartree): -437.870742
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1594.9779033491
Atomization energy at 298.15 K (kcal/mol): -1603.7165936831
Atomization enthalpy at 298.15 K (kcal/mol): -1612.6065136861
Atomization free energy at 298.15 K (kcal/mol): -1486.18604051