Molecule SMILES: CC1OC1(C)C(O)C#C
Rotational constants A, B, C (GHz): 3.07859, 1.15027, 0.95231
Dipole moment mu (Debye): 1.9272
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1281.5135
Zero-point vibrational energy (Hartree): 0.155183
Internal energy at 0 K (Hartree): -422.975927
Internal energy at 298.15 K (Hartree): -422.965796
Enthalpy at 298.15 K (Hartree): -422.964852
Free energy at 298.15 K (Hartree): -423.010683
Heat capacity at 298.15 K (cal/mol K): 37.472
Atomization energy at 0 K (kcal/mol): -1830.2147122151
Atomization energy at 298.15 K (kcal/mol): -1840.7443132351
Atomization enthalpy at 298.15 K (kcal/mol): -1851.413221253
Atomization free energy at 298.15 K (kcal/mol): -1702.5134931701