Molecule SMILES: CC1CC(OCO1)C#C
Rotational constants A, B, C (GHz): 2.59185, 1.32837, 1.10749
Dipole moment mu (Debye): 1.7458
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1176.0501
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -422.997334
Internal energy at 298.15 K (Hartree): -422.988673
Enthalpy at 298.15 K (Hartree): -422.987729
Free energy at 298.15 K (Hartree): -423.030412
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1843.6477973781
Atomization energy at 298.15 K (kcal/mol): -1855.099836628
Atomization enthalpy at 298.15 K (kcal/mol): -1865.7687446461
Atomization free energy at 298.15 K (kcal/mol): -1714.893618231