Molecule SMILES: CCOC1(CC1)CC#C
Rotational constants A, B, C (GHz): 1.85466, 1.31405, 0.89346
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1401.5037
Zero-point vibrational energy (Hartree): 0.179048
Internal energy at 0 K (Hartree): -387.036765
Internal energy at 298.15 K (Hartree): -387.026444
Enthalpy at 298.15 K (Hartree): -387.0255
Free energy at 298.15 K (Hartree): -387.072865
Heat capacity at 298.15 K (cal/mol K): 37.822
Atomization energy at 0 K (kcal/mol): -2004.7243376061
Atomization energy at 298.15 K (kcal/mol): -2016.9124449131
Atomization enthalpy at 298.15 K (kcal/mol): -2028.767344941
Atomization free energy at 298.15 K (kcal/mol): -1864.751552557