Molecule SMILES: CCOC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.35939, 1.2013, 0.94327
Dipole moment mu (Debye): 0.8822
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1361.987
Zero-point vibrational energy (Hartree): 0.179962
Internal energy at 0 K (Hartree): -387.041861
Internal energy at 298.15 K (Hartree): -387.031921
Enthalpy at 298.15 K (Hartree): -387.030977
Free energy at 298.15 K (Hartree): -387.076908
Heat capacity at 298.15 K (cal/mol K): 36.861
Atomization energy at 0 K (kcal/mol): -2007.92212347
Atomization energy at 298.15 K (kcal/mol): -2020.349311706
Atomization enthalpy at 298.15 K (kcal/mol): -2032.204211734
Atomization free energy at 298.15 K (kcal/mol): -1867.288571444