Molecule SMILES: CC1CC(CO)(O1)C#C
Rotational constants A, B, C (GHz): 2.36585, 1.3251, 1.02126
Dipole moment mu (Debye): 2.7074
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1238.184
Zero-point vibrational energy (Hartree): 0.15652
Internal energy at 0 K (Hartree): -422.97394
Internal energy at 298.15 K (Hartree): -422.964294
Enthalpy at 298.15 K (Hartree): -422.96335
Free energy at 298.15 K (Hartree): -423.00876
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1828.9678518321
Atomization energy at 298.15 K (kcal/mol): -1839.8017947171
Atomization enthalpy at 298.15 K (kcal/mol): -1850.470702735
Atomization free energy at 298.15 K (kcal/mol): -1701.3067933631