Molecule SMILES: CC1OC(C)C(O1)C#C
Rotational constants A, B, C (GHz): 2.43067, 1.34226, 0.94388
Dipole moment mu (Debye): 1.0165
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1276.5654
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -423.004073
Internal energy at 298.15 K (Hartree): -422.994655
Enthalpy at 298.15 K (Hartree): -422.99371
Free energy at 298.15 K (Hartree): -423.038662
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1847.8765805291
Atomization energy at 298.15 K (kcal/mol): -1858.8535954661
Atomization enthalpy at 298.15 K (kcal/mol): -1869.521875975
Atomization free energy at 298.15 K (kcal/mol): -1720.070567481