Molecule SMILES: CC1(CC1(O)CO)C#C
Rotational constants A, B, C (GHz): 1.96136, 1.5914, 1.14073
Dipole moment mu (Debye): 1.1224
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1154.9303
Zero-point vibrational energy (Hartree): 0.156055
Internal energy at 0 K (Hartree): -422.978335
Internal energy at 298.15 K (Hartree): -422.968363
Enthalpy at 298.15 K (Hartree): -422.967419
Free energy at 298.15 K (Hartree): -423.012763
Heat capacity at 298.15 K (cal/mol K): 37.736
Atomization energy at 0 K (kcal/mol): -1831.7257538871
Atomization energy at 298.15 K (kcal/mol): -1842.355128838
Atomization enthalpy at 298.15 K (kcal/mol): -1853.0240368561
Atomization free energy at 298.15 K (kcal/mol): -1703.81871189