Molecule SMILES: CC1CCC(C)(C)CO1
Rotational constants A, B, C (GHz): 3.01389, 1.12957, 1.04334
Dipole moment mu (Debye): 1.1502
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1337.1887
Zero-point vibrational energy (Hartree): 0.228993
Internal energy at 0 K (Hartree): -389.521089
Internal energy at 298.15 K (Hartree): -389.511348
Enthalpy at 298.15 K (Hartree): -389.510403
Free energy at 298.15 K (Hartree): -389.554645
Heat capacity at 298.15 K (cal/mol K): 38.683
Atomization energy at 0 K (kcal/mol): -2307.9567666941
Atomization energy at 298.15 K (kcal/mol): -2324.0630401971
Atomization enthalpy at 298.15 K (kcal/mol): -2338.289296736
Atomization free energy at 298.15 K (kcal/mol): -2139.6456752051