Molecule SMILES: CCC1CC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.59343, 1.23582, 1.01272
Dipole moment mu (Debye): 1.7582
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1276.7306
Zero-point vibrational energy (Hartree): 0.18097
Internal energy at 0 K (Hartree): -424.263652
Internal energy at 298.15 K (Hartree): -424.254023
Enthalpy at 298.15 K (Hartree): -424.253079
Free energy at 298.15 K (Hartree): -424.29867
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -2010.422119326
Atomization energy at 298.15 K (kcal/mol): -2023.0438353521
Atomization enthalpy at 298.15 K (kcal/mol): -2034.8987353801
Atomization free energy at 298.15 K (kcal/mol): -1869.5143458671