Molecule SMILES: C#CC1(COC1)C1CN1
Rotational constants A, B, C (GHz): 2.10408, 1.66563, 1.13087
Dipole moment mu (Debye): 1.892
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1115.6767
Zero-point vibrational energy (Hartree): 0.147125
Internal energy at 0 K (Hartree): -401.85296
Internal energy at 298.15 K (Hartree): -401.844406
Enthalpy at 298.15 K (Hartree): -401.843462
Free energy at 298.15 K (Hartree): -401.886298
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1741.1234944311
Atomization energy at 298.15 K (kcal/mol): -1751.7541244
Atomization enthalpy at 298.15 K (kcal/mol): -1761.830036413
Atomization free energy at 298.15 K (kcal/mol): -1619.165865263