Molecule SMILES: CC#CC(O)C1CC1C
Rotational constants A, B, C (GHz): 3.39286, 0.78888, 0.68366
Dipole moment mu (Debye): 1.7598
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1722.5956
Zero-point vibrational energy (Hartree): 0.179549
Internal energy at 0 K (Hartree): -387.050984
Internal energy at 298.15 K (Hartree): -387.039907
Enthalpy at 298.15 K (Hartree): -387.038963
Free energy at 298.15 K (Hartree): -387.089812
Heat capacity at 298.15 K (cal/mol K): 38.575
Atomization energy at 0 K (kcal/mol): -2013.6468880771
Atomization energy at 298.15 K (kcal/mol): -2025.3605985801
Atomization enthalpy at 298.15 K (kcal/mol): -2037.215498608
Atomization free energy at 298.15 K (kcal/mol): -1875.38594758