Molecule SMILES: CCC1CCC(CC)O1
Rotational constants A, B, C (GHz): 2.31818, 1.0868, 0.78729
Dipole moment mu (Debye): 1.1614
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1575.0613
Zero-point vibrational energy (Hartree): 0.228948
Internal energy at 0 K (Hartree): -389.520039
Internal energy at 298.15 K (Hartree): -389.509656
Enthalpy at 298.15 K (Hartree): -389.508711
Free energy at 298.15 K (Hartree): -389.556432
Heat capacity at 298.15 K (cal/mol K): 38.114
Atomization energy at 0 K (kcal/mol): -2307.2978822441
Atomization energy at 298.15 K (kcal/mol): -2323.0012949691
Atomization enthalpy at 298.15 K (kcal/mol): -2337.227551508
Atomization free energy at 298.15 K (kcal/mol): -2140.767033788