Molecule SMILES: CC#CC1CC(=O)O1
Rotational constants A, B, C (GHz): 6.64285, 0.93257, 0.91392
Dipole moment mu (Debye): 4.5649
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1267.9762
Zero-point vibrational energy (Hartree): 0.105672
Internal energy at 0 K (Hartree): -382.542538
Internal energy at 298.15 K (Hartree): -382.534417
Enthalpy at 298.15 K (Hartree): -382.533473
Free energy at 298.15 K (Hartree): -382.57736
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1462.7925049901
Atomization energy at 298.15 K (kcal/mol): -1470.1400078711
Atomization enthalpy at 298.15 K (kcal/mol): -1477.844563373
Atomization free energy at 298.15 K (kcal/mol): -1371.0017434881