Molecule SMILES: CC#CCOC1CC1C
Rotational constants A, B, C (GHz): 2.91943, 0.8167, 0.72519
Dipole moment mu (Debye): 1.3907
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1678.5969
Zero-point vibrational energy (Hartree): 0.179547
Internal energy at 0 K (Hartree): -387.041158
Internal energy at 298.15 K (Hartree): -387.030401
Enthalpy at 298.15 K (Hartree): -387.029456
Free energy at 298.15 K (Hartree): -387.079186
Heat capacity at 298.15 K (cal/mol K): 37.388
Atomization energy at 0 K (kcal/mol): -2007.480984643
Atomization energy at 298.15 K (kcal/mol): -2019.395498026
Atomization enthalpy at 298.15 K (kcal/mol): -2031.249770545
Atomization free energy at 298.15 K (kcal/mol): -1868.718036946