Molecule SMILES: COC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 2.80524, 0.97101, 0.76294
Dipole moment mu (Debye): 0.8878
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1531.592
Zero-point vibrational energy (Hartree): 0.179787
Internal energy at 0 K (Hartree): -387.02887
Internal energy at 298.15 K (Hartree): -387.018613
Enthalpy at 298.15 K (Hartree): -387.017669
Free energy at 298.15 K (Hartree): -387.064768
Heat capacity at 298.15 K (cal/mol K): 37.197
Atomization energy at 0 K (kcal/mol): -1999.770154051
Atomization energy at 298.15 K (kcal/mol): -2011.998421934
Atomization enthalpy at 298.15 K (kcal/mol): -2023.853321962
Atomization free energy at 298.15 K (kcal/mol): -1859.670612184