Molecule SMILES: OC1CC1C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.32108, 1.15562, 1.0312
Dipole moment mu (Debye): 3.985
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1176.485
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -458.968385
Internal energy at 298.15 K (Hartree): -458.960309
Enthalpy at 298.15 K (Hartree): -458.959364
Free energy at 298.15 K (Hartree): -459.001527
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1689.1488064881
Atomization energy at 298.15 K (kcal/mol): -1699.1902055061
Atomization enthalpy at 298.15 K (kcal/mol): -1708.672494005
Atomization free energy at 298.15 K (kcal/mol): -1573.5497260171