Molecule SMILES: C#CC1COC11CC1
Rotational constants A, B, C (GHz): 3.24737, 1.86306, 1.37041
Dipole moment mu (Debye): 1.1651
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 917.1171
Zero-point vibrational energy (Hartree): 0.128926
Internal energy at 0 K (Hartree): -346.530328
Internal energy at 298.15 K (Hartree): -346.522683
Enthalpy at 298.15 K (Hartree): -346.521738
Free energy at 298.15 K (Hartree): -346.562405
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1591.463852949
Atomization energy at 298.15 K (kcal/mol): -1600.887783111
Atomization enthalpy at 298.15 K (kcal/mol): -1609.777703114
Atomization free energy at 298.15 K (kcal/mol): -1484.8356411421