Molecule SMILES: CCOC1CC1CC#C
Rotational constants A, B, C (GHz): 3.70129, 0.72958, 0.66566
Dipole moment mu (Debye): 1.583
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1753.5347
Zero-point vibrational energy (Hartree): 0.179547
Internal energy at 0 K (Hartree): -387.035811
Internal energy at 298.15 K (Hartree): -387.025489
Enthalpy at 298.15 K (Hartree): -387.024545
Free energy at 298.15 K (Hartree): -387.072122
Heat capacity at 298.15 K (cal/mol K): 37.302
Atomization energy at 0 K (kcal/mol): -2004.1256940201
Atomization energy at 298.15 K (kcal/mol): -2016.313173818
Atomization enthalpy at 298.15 K (kcal/mol): -2028.168073846
Atomization free energy at 298.15 K (kcal/mol): -1864.28531337