Molecule SMILES: CC1(C)OC(C#C)C1O
Rotational constants A, B, C (GHz): 2.70601, 1.28965, 1.18557
Dipole moment mu (Debye): 0.5607
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1151.9049
Zero-point vibrational energy (Hartree): 0.155541
Internal energy at 0 K (Hartree): -422.980905
Internal energy at 298.15 K (Hartree): -422.971097
Enthalpy at 298.15 K (Hartree): -422.970153
Free energy at 298.15 K (Hartree): -423.015122
Heat capacity at 298.15 K (cal/mol K): 36.793
Atomization energy at 0 K (kcal/mol): -1833.3384520171
Atomization energy at 298.15 K (kcal/mol): -1844.070738444
Atomization enthalpy at 298.15 K (kcal/mol): -1854.739646462
Atomization free energy at 298.15 K (kcal/mol): -1705.2990056211