Molecule SMILES: CC1CCCCC(=O)C1
Rotational constants A, B, C (GHz): 2.06476, 1.45684, 0.96409
Dipole moment mu (Debye): 2.9167
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1309.3803
Zero-point vibrational energy (Hartree): 0.207124
Internal energy at 0 K (Hartree): -388.335882
Internal energy at 298.15 K (Hartree): -388.326766
Enthalpy at 298.15 K (Hartree): -388.325822
Free energy at 298.15 K (Hartree): -388.36984
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -2192.0803272451
Atomization energy at 298.15 K (kcal/mol): -2206.8016883851
Atomization enthalpy at 298.15 K (kcal/mol): -2219.842580423
Atomization free energy at 298.15 K (kcal/mol): -2037.3924561461