Molecule SMILES: CCOCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.65524, 0.92178, 0.77137
Dipole moment mu (Debye): 1.3095
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1581.3885
Zero-point vibrational energy (Hartree): 0.179402
Internal energy at 0 K (Hartree): -387.037605
Internal energy at 298.15 K (Hartree): -387.027228
Enthalpy at 298.15 K (Hartree): -387.026283
Free energy at 298.15 K (Hartree): -387.073758
Heat capacity at 298.15 K (cal/mol K): 37.59
Atomization energy at 0 K (kcal/mol): -2005.251445166
Atomization energy at 298.15 K (kcal/mol): -2017.404411969
Atomization enthalpy at 298.15 K (kcal/mol): -2029.258684488
Atomization free energy at 298.15 K (kcal/mol): -1865.311918094