Molecule SMILES: CC1C(C)(O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.10766, 1.43461, 1.19916
Dipole moment mu (Debye): 2.09
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1161.3284
Zero-point vibrational energy (Hartree): 0.154356
Internal energy at 0 K (Hartree): -422.978588
Internal energy at 298.15 K (Hartree): -422.968072
Enthalpy at 298.15 K (Hartree): -422.967127
Free energy at 298.15 K (Hartree): -423.013227
Heat capacity at 298.15 K (cal/mol K): 39.192
Atomization energy at 0 K (kcal/mol): -1831.8845136641
Atomization energy at 298.15 K (kcal/mol): -1842.172523719
Atomization enthalpy at 298.15 K (kcal/mol): -1852.8408042281
Atomization free energy at 298.15 K (kcal/mol): -1704.109876066