Molecule SMILES: CC1(CCC(CC1)O)C
Rotational constants A, B, C (GHz): 2.96384, 1.07897, 0.99361
Dipole moment mu (Debye): 1.3874
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1358.0214
Zero-point vibrational energy (Hartree): 0.229635
Internal energy at 0 K (Hartree): -389.522747
Internal energy at 298.15 K (Hartree): -389.513084
Enthalpy at 298.15 K (Hartree): -389.51214
Free energy at 298.15 K (Hartree): -389.556163
Heat capacity at 298.15 K (cal/mol K): 38.935
Atomization energy at 0 K (kcal/mol): -2308.997176616
Atomization energy at 298.15 K (kcal/mol): -2325.1523958211
Atomization enthalpy at 298.15 K (kcal/mol): -2339.379279869
Atomization free energy at 298.15 K (kcal/mol): -2140.5982338671