Molecule SMILES: COC1CN(C)C1C#C
Rotational constants A, B, C (GHz): 2.01915, 1.44304, 0.91367
Dipole moment mu (Debye): 1.8775
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1330.2267
Zero-point vibrational energy (Hartree): 0.167906
Internal energy at 0 K (Hartree): -403.069658
Internal energy at 298.15 K (Hartree): -403.059696
Enthalpy at 298.15 K (Hartree): -403.058752
Free energy at 298.15 K (Hartree): -403.104597
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -1876.760819799
Atomization energy at 298.15 K (kcal/mol): -1888.285022584
Atomization enthalpy at 298.15 K (kcal/mol): -1899.546926607
Atomization free energy at 298.15 K (kcal/mol): -1742.4368707681