Molecule SMILES: CC1(C)CCC1CO
Rotational constants A, B, C (GHz): 2.99509, 1.41395, 1.25843
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1109.5295
Zero-point vibrational energy (Hartree): 0.199066
Internal energy at 0 K (Hartree): -350.197246
Internal energy at 298.15 K (Hartree): -350.187882
Enthalpy at 298.15 K (Hartree): -350.186938
Free energy at 298.15 K (Hartree): -350.230704
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -2008.9330404691
Atomization energy at 298.15 K (kcal/mol): -2022.6095991241
Atomization enthalpy at 298.15 K (kcal/mol): -2035.058122666
Atomization free energy at 298.15 K (kcal/mol): -1863.0585332751