Molecule SMILES: CCC1CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.67401, 1.00862, 0.90096
Dipole moment mu (Debye): 1.1887
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1397.1254
Zero-point vibrational energy (Hartree): 0.206309
Internal energy at 0 K (Hartree): -388.297938
Internal energy at 298.15 K (Hartree): -388.288746
Enthalpy at 298.15 K (Hartree): -388.287802
Free energy at 298.15 K (Hartree): -388.331478
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -2168.2701257491
Atomization energy at 298.15 K (kcal/mol): -2182.9437962051
Atomization enthalpy at 298.15 K (kcal/mol): -2195.984688243
Atomization free energy at 298.15 K (kcal/mol): -2013.3199558881