Molecule SMILES: CC1CCC(C)C(C)O1
Rotational constants A, B, C (GHz): 2.18908, 1.41227, 1.04783
Dipole moment mu (Debye): 1.0581
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1309.2679
Zero-point vibrational energy (Hartree): 0.22924
Internal energy at 0 K (Hartree): -389.522906
Internal energy at 298.15 K (Hartree): -389.51311
Enthalpy at 298.15 K (Hartree): -389.512166
Free energy at 298.15 K (Hartree): -389.556731
Heat capacity at 298.15 K (cal/mol K): 38.409
Atomization energy at 0 K (kcal/mol): -2309.096950547
Atomization energy at 298.15 K (kcal/mol): -2325.1687110551
Atomization enthalpy at 298.15 K (kcal/mol): -2339.395595103
Atomization free energy at 298.15 K (kcal/mol): -2140.9546589791