Molecule SMILES: CCCC1CCCC1=O
Rotational constants A, B, C (GHz): 3.21452, 0.93279, 0.76456
Dipole moment mu (Debye): 2.6211
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1576.8622
Zero-point vibrational energy (Hartree): 0.205822
Internal energy at 0 K (Hartree): -388.339907
Internal energy at 298.15 K (Hartree): -388.330218
Enthalpy at 298.15 K (Hartree): -388.329274
Free energy at 298.15 K (Hartree): -388.375136
Heat capacity at 298.15 K (cal/mol K): 36.002
Atomization energy at 0 K (kcal/mol): -2194.60605097
Atomization energy at 298.15 K (kcal/mol): -2208.9678494531
Atomization enthalpy at 298.15 K (kcal/mol): -2222.008741491
Atomization free energy at 298.15 K (kcal/mol): -2040.7157438101