Molecule SMILES: CCC1CCC(CO)O1
Rotational constants A, B, C (GHz): 2.26566, 1.17233, 0.86205
Dipole moment mu (Debye): 2.7818
Isotropic polarizability alpha (Bohr^3): 82.0
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1436.3037
Zero-point vibrational energy (Hartree): 0.206179
Internal energy at 0 K (Hartree): -425.442809
Internal energy at 298.15 K (Hartree): -425.433035
Enthalpy at 298.15 K (Hartree): -425.432091
Free energy at 298.15 K (Hartree): -425.478224
Heat capacity at 298.15 K (cal/mol K): 36.334
Atomization energy at 0 K (kcal/mol): -2122.5021293251
Atomization energy at 298.15 K (kcal/mol): -2136.8099620341
Atomization enthalpy at 298.15 K (kcal/mol): -2149.8508540721
Atomization free energy at 298.15 K (kcal/mol): -1968.4725151671