Molecule SMILES: CC#CC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 5.51761, 0.72674, 0.64988
Dipole moment mu (Debye): 3.1429
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1688.6171
Zero-point vibrational energy (Hartree): 0.134243
Internal energy at 0 K (Hartree): -384.709731
Internal energy at 298.15 K (Hartree): -384.70055
Enthalpy at 298.15 K (Hartree): -384.699606
Free energy at 298.15 K (Hartree): -384.745973
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1800.192799128
Atomization energy at 298.15 K (kcal/mol): -1809.5420557191
Atomization enthalpy at 298.15 K (kcal/mol): -1819.024971727
Atomization free energy at 298.15 K (kcal/mol): -1687.0510439011