Molecule SMILES: CCCC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.05518, 0.9494, 0.76953
Dipole moment mu (Debye): 2.4805
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1537.6346
Zero-point vibrational energy (Hartree): 0.181814
Internal energy at 0 K (Hartree): -387.130828
Internal energy at 298.15 K (Hartree): -387.121432
Enthalpy at 298.15 K (Hartree): -387.120487
Free energy at 298.15 K (Hartree): -387.166073
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -2063.7497166731
Atomization energy at 298.15 K (kcal/mol): -2076.5182698051
Atomization enthalpy at 298.15 K (kcal/mol): -2088.372542324
Atomization free energy at 298.15 K (kcal/mol): -1923.2404114291