Molecule SMILES: CC#CC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 4.4984, 0.7793, 0.72226
Dipole moment mu (Debye): 3.6942
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1579.5941
Zero-point vibrational energy (Hartree): 0.135013
Internal energy at 0 K (Hartree): -384.703539
Internal energy at 298.15 K (Hartree): -384.69446
Enthalpy at 298.15 K (Hartree): -384.693516
Free energy at 298.15 K (Hartree): -384.739938
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1796.3072634
Atomization energy at 298.15 K (kcal/mol): -1805.7205259091
Atomization enthalpy at 298.15 K (kcal/mol): -1815.203441917
Atomization free energy at 298.15 K (kcal/mol): -1683.2640270861