Molecule SMILES: CC1CCC(C)C(=O)C1
Rotational constants A, B, C (GHz): 2.26389, 1.33542, 1.02446
Dipole moment mu (Debye): 2.9221
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1294.7776
Zero-point vibrational energy (Hartree): 0.206386
Internal energy at 0 K (Hartree): -388.342251
Internal energy at 298.15 K (Hartree): -388.332832
Enthalpy at 298.15 K (Hartree): -388.331888
Free energy at 298.15 K (Hartree): -388.376239
Heat capacity at 298.15 K (cal/mol K): 36.194
Atomization energy at 0 K (kcal/mol): -2196.076932066
Atomization energy at 298.15 K (kcal/mol): -2210.6081579791
Atomization enthalpy at 298.15 K (kcal/mol): -2223.649050017
Atomization free energy at 298.15 K (kcal/mol): -2041.4078862371