Molecule SMILES: C#CC1OC1C1CC1
Rotational constants A, B, C (GHz): 3.89533, 1.36028, 1.13286
Dipole moment mu (Debye): 1.8427
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1063.4421
Zero-point vibrational energy (Hartree): 0.128844
Internal energy at 0 K (Hartree): -346.530137
Internal energy at 298.15 K (Hartree): -346.522308
Enthalpy at 298.15 K (Hartree): -346.521363
Free energy at 298.15 K (Hartree): -346.562694
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1591.3439987301
Atomization energy at 298.15 K (kcal/mol): -1600.652467236
Atomization enthalpy at 298.15 K (kcal/mol): -1609.542387239
Atomization free energy at 298.15 K (kcal/mol): -1485.0169912431