Molecule SMILES: CC1CCCC(O1)C=O
Rotational constants A, B, C (GHz): 2.11597, 1.53939, 1.13009
Dipole moment mu (Debye): 2.6191
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1186.1656
Zero-point vibrational energy (Hartree): 0.182476
Internal energy at 0 K (Hartree): -424.252924
Internal energy at 298.15 K (Hartree): -424.244034
Enthalpy at 298.15 K (Hartree): -424.24309
Free energy at 298.15 K (Hartree): -424.28641
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -2003.6902027741
Atomization energy at 298.15 K (kcal/mol): -2016.7756479511
Atomization enthalpy at 298.15 K (kcal/mol): -2028.630547979
Atomization free energy at 298.15 K (kcal/mol): -1861.8210855271