Molecule SMILES: CCC1CC(CCO)O1
Rotational constants A, B, C (GHz): 3.03907, 0.758, 0.67316
Dipole moment mu (Debye): 0.871
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1770.1788
Zero-point vibrational energy (Hartree): 0.204434
Internal energy at 0 K (Hartree): -425.414393
Internal energy at 298.15 K (Hartree): -425.403941
Enthalpy at 298.15 K (Hartree): -425.402997
Free energy at 298.15 K (Hartree): -425.450939
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -2104.6708335811
Atomization energy at 298.15 K (kcal/mol): -2118.5532151881
Atomization enthalpy at 298.15 K (kcal/mol): -2131.5941072261
Atomization free energy at 298.15 K (kcal/mol): -1951.3509321021