Molecule SMILES: CCCC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.22541, 0.9689, 0.7993
Dipole moment mu (Debye): 3.083
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1509.2688
Zero-point vibrational energy (Hartree): 0.182463
Internal energy at 0 K (Hartree): -387.145633
Internal energy at 298.15 K (Hartree): -387.136175
Enthalpy at 298.15 K (Hartree): -387.135231
Free energy at 298.15 K (Hartree): -387.18077
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -2073.039987418
Atomization energy at 298.15 K (kcal/mol): -2085.7696349921
Atomization enthalpy at 298.15 K (kcal/mol): -2097.62453502
Atomization free energy at 298.15 K (kcal/mol): -1932.4629112021