Molecule SMILES: CCCC#CC(=O)CC
Rotational constants A, B, C (GHz): 4.7034, 0.51146, 0.46793
Dipole moment mu (Debye): 3.701
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 2398.8812
Zero-point vibrational energy (Hartree): 0.179176
Internal energy at 0 K (Hartree): -387.096756
Internal energy at 298.15 K (Hartree): -387.08546
Enthalpy at 298.15 K (Hartree): -387.084516
Free energy at 298.15 K (Hartree): -387.13592
Heat capacity at 298.15 K (cal/mol K): 38.308
Atomization energy at 0 K (kcal/mol): -2042.3692300251
Atomization energy at 298.15 K (kcal/mol): -2053.9455160571
Atomization enthalpy at 298.15 K (kcal/mol): -2065.800416085
Atomization free energy at 298.15 K (kcal/mol): -1904.3191325521