Molecule SMILES: CCC1CC(=O)C1O
Rotational constants A, B, C (GHz): 3.09332, 1.52617, 1.246
Dipole moment mu (Debye): 2.1799
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1036.6421
Zero-point vibrational energy (Hartree): 0.151861
Internal energy at 0 K (Hartree): -384.948238
Internal energy at 298.15 K (Hartree): -384.939443
Enthalpy at 298.15 K (Hartree): -384.938499
Free energy at 298.15 K (Hartree): -384.981786
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1716.6876664621
Atomization energy at 298.15 K (kcal/mol): -1727.166439253
Atomization enthalpy at 298.15 K (kcal/mol): -1737.242978775
Atomization free energy at 298.15 K (kcal/mol): -1597.3555349501