Molecule SMILES: OC1CCCCC(=O)C1
Rotational constants A, B, C (GHz): 2.07729, 1.46667, 0.95339
Dipole moment mu (Debye): 2.3457
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1263.4367
Zero-point vibrational energy (Hartree): 0.183421
Internal energy at 0 K (Hartree): -424.260187
Internal energy at 298.15 K (Hartree): -424.251286
Enthalpy at 298.15 K (Hartree): -424.250342
Free energy at 298.15 K (Hartree): -424.294218
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -2008.247800641
Atomization energy at 298.15 K (kcal/mol): -2021.3263432191
Atomization enthalpy at 298.15 K (kcal/mol): -2033.181243247
Atomization free energy at 298.15 K (kcal/mol): -1866.7206757991