Molecule SMILES: CCCCC#CC(=O)C
Rotational constants A, B, C (GHz): 5.33197, 0.46326, 0.4319
Dipole moment mu (Debye): 3.5854
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 2551.1183
Zero-point vibrational energy (Hartree): 0.179061
Internal energy at 0 K (Hartree): -387.095795
Internal energy at 298.15 K (Hartree): -387.084465
Enthalpy at 298.15 K (Hartree): -387.083521
Free energy at 298.15 K (Hartree): -387.135218
Heat capacity at 298.15 K (cal/mol K): 38.295
Atomization energy at 0 K (kcal/mol): -2041.7661938761
Atomization energy at 298.15 K (kcal/mol): -2053.3211446021
Atomization enthalpy at 298.15 K (kcal/mol): -2065.17604463
Atomization free energy at 298.15 K (kcal/mol): -1903.8786212341