Molecule SMILES: CC1(O)CCCC11CC1
Rotational constants A, B, C (GHz): 2.01587, 1.79531, 1.33878
Dipole moment mu (Debye): 1.4353
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1109.8916
Zero-point vibrational energy (Hartree): 0.205742
Internal energy at 0 K (Hartree): -388.297579
Internal energy at 298.15 K (Hartree): -388.288247
Enthalpy at 298.15 K (Hartree): -388.287303
Free energy at 298.15 K (Hartree): -388.331117
Heat capacity at 298.15 K (cal/mol K): 36.905
Atomization energy at 0 K (kcal/mol): -2168.044850018
Atomization energy at 298.15 K (kcal/mol): -2182.630669214
Atomization enthalpy at 298.15 K (kcal/mol): -2195.671561252
Atomization free energy at 298.15 K (kcal/mol): -2013.093425139