Molecule SMILES: CC(C)(O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.13494, 1.575, 1.22236
Dipole moment mu (Debye): 1.3603
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1114.8532
Zero-point vibrational energy (Hartree): 0.154879
Internal energy at 0 K (Hartree): -422.97612
Internal energy at 298.15 K (Hartree): -422.966246
Enthalpy at 298.15 K (Hartree): -422.965302
Free energy at 298.15 K (Hartree): -423.010063
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -1830.3358214521
Atomization energy at 298.15 K (kcal/mol): -1841.026692285
Atomization enthalpy at 298.15 K (kcal/mol): -1851.695600303
Atomization free energy at 298.15 K (kcal/mol): -1702.12443759