Molecule SMILES: C#CC1=CCC(=O)CC1
Rotational constants A, B, C (GHz): 4.43428, 0.99654, 0.85015
Dipole moment mu (Debye): 2.2232
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1313.713
Zero-point vibrational energy (Hartree): 0.135371
Internal energy at 0 K (Hartree): -384.698905
Internal energy at 298.15 K (Hartree): -384.690535
Enthalpy at 298.15 K (Hartree): -384.689591
Free energy at 298.15 K (Hartree): -384.732169
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1793.3993866941
Atomization energy at 298.15 K (kcal/mol): -1803.2575530841
Atomization enthalpy at 298.15 K (kcal/mol): -1812.740469092
Atomization free energy at 298.15 K (kcal/mol): -1678.3889096651