Molecule SMILES: C1CCC(CC1)CC=O
Rotational constants A, B, C (GHz): 3.57567, 0.86406, 0.74049
Dipole moment mu (Debye): 2.8593
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1568.6884
Zero-point vibrational energy (Hartree): 0.206812
Internal energy at 0 K (Hartree): -388.331333
Internal energy at 298.15 K (Hartree): -388.322162
Enthalpy at 298.15 K (Hartree): -388.321218
Free energy at 298.15 K (Hartree): -388.366012
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -2189.225788804
Atomization energy at 298.15 K (kcal/mol): -2203.9126369491
Atomization enthalpy at 298.15 K (kcal/mol): -2216.953528987
Atomization free energy at 298.15 K (kcal/mol): -2034.990351694