Molecule SMILES: OC1CC11CCC(O)C1
Rotational constants A, B, C (GHz): 3.43619, 1.012, 0.92699
Dipole moment mu (Debye): 1.5007
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1334.2246
Zero-point vibrational energy (Hartree): 0.182594
Internal energy at 0 K (Hartree): -424.218154
Internal energy at 298.15 K (Hartree): -424.20911
Enthalpy at 298.15 K (Hartree): -424.208166
Free energy at 298.15 K (Hartree): -424.252207
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -1981.8717148441
Atomization energy at 298.15 K (kcal/mol): -1994.860523635
Atomization enthalpy at 298.15 K (kcal/mol): -2006.715423663
Atomization free energy at 298.15 K (kcal/mol): -1840.3583952001