Molecule SMILES: CCC1CCC(=O)CO1
Rotational constants A, B, C (GHz): 3.78697, 0.98222, 0.82406
Dipole moment mu (Debye): 2.9022
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1426.8084
Zero-point vibrational energy (Hartree): 0.182289
Internal energy at 0 K (Hartree): -424.259879
Internal energy at 298.15 K (Hartree): -424.250711
Enthalpy at 298.15 K (Hartree): -424.249767
Free energy at 298.15 K (Hartree): -424.294107
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -2008.0545278691
Atomization energy at 298.15 K (kcal/mol): -2020.9655255441
Atomization enthalpy at 298.15 K (kcal/mol): -2032.8204255721
Atomization free energy at 298.15 K (kcal/mol): -1866.6510223001