Molecule SMILES: CC1CCC(=O)C(C)C1
Rotational constants A, B, C (GHz): 2.52565, 1.26958, 0.91631
Dipole moment mu (Debye): 2.8931
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1352.1277
Zero-point vibrational energy (Hartree): 0.206169
Internal energy at 0 K (Hartree): -388.345751
Internal energy at 298.15 K (Hartree): -388.336307
Enthalpy at 298.15 K (Hartree): -388.335363
Free energy at 298.15 K (Hartree): -388.379697
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -2198.2732135661
Atomization energy at 298.15 K (kcal/mol): -2212.788751754
Atomization enthalpy at 298.15 K (kcal/mol): -2225.829643792
Atomization free energy at 298.15 K (kcal/mol): -2043.5778123591