Molecule SMILES: CC1(C)OC1C(O)C#C
Rotational constants A, B, C (GHz): 3.03566, 0.99727, 0.89171
Dipole moment mu (Debye): 1.4289
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1382.5261
Zero-point vibrational energy (Hartree): 0.154361
Internal energy at 0 K (Hartree): -422.971522
Internal energy at 298.15 K (Hartree): -422.960949
Enthalpy at 298.15 K (Hartree): -422.960005
Free energy at 298.15 K (Hartree): -423.007487
Heat capacity at 298.15 K (cal/mol K): 38.041
Atomization energy at 0 K (kcal/mol): -1827.4505350701
Atomization energy at 298.15 K (kcal/mol): -1837.7027771121
Atomization enthalpy at 298.15 K (kcal/mol): -1848.3716851301
Atomization free energy at 298.15 K (kcal/mol): -1700.5079744061