Molecule SMILES: COC1CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.15449, 1.1946, 0.99563
Dipole moment mu (Debye): 2.0833
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1299.1132
Zero-point vibrational energy (Hartree): 0.155902
Internal energy at 0 K (Hartree): -422.958319
Internal energy at 298.15 K (Hartree): -422.948122
Enthalpy at 298.15 K (Hartree): -422.947178
Free energy at 298.15 K (Hartree): -422.993703
Heat capacity at 298.15 K (cal/mol K): 36.842
Atomization energy at 0 K (kcal/mol): -1819.1655337431
Atomization energy at 298.15 K (kcal/mol): -1829.6537191691
Atomization enthalpy at 298.15 K (kcal/mol): -1840.322627187
Atomization free energy at 298.15 K (kcal/mol): -1691.8583903501