Molecule SMILES: C1CCCC(=O)CCC1
Rotational constants A, B, C (GHz): 1.89418, 1.67086, 1.15149
Dipole moment mu (Debye): 2.7149
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1196.4904
Zero-point vibrational energy (Hartree): 0.208228
Internal energy at 0 K (Hartree): -388.330206
Internal energy at 298.15 K (Hartree): -388.321496
Enthalpy at 298.15 K (Hartree): -388.320552
Free energy at 298.15 K (Hartree): -388.363283
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -2188.518586161
Atomization energy at 298.15 K (kcal/mol): -2203.4947159551
Atomization enthalpy at 298.15 K (kcal/mol): -2216.535607993
Atomization free energy at 298.15 K (kcal/mol): -2033.2778796331