Molecule SMILES: C1CC=CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.07586, 1.75532, 1.14644
Dipole moment mu (Debye): 2.4593
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1136.2057
Zero-point vibrational energy (Hartree): 0.184716
Internal energy at 0 K (Hartree): -387.123205
Internal energy at 298.15 K (Hartree): -387.114871
Enthalpy at 298.15 K (Hartree): -387.113927
Free energy at 298.15 K (Hartree): -387.15596
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -2058.966215566
Atomization energy at 298.15 K (kcal/mol): -2072.401183256
Atomization enthalpy at 298.15 K (kcal/mol): -2084.256083284
Atomization free energy at 298.15 K (kcal/mol): -1916.894412912