Molecule SMILES: OC1CC2C1C21CCO1
Rotational constants A, B, C (GHz): 4.22619, 1.04501, 1.03808
Dipole moment mu (Debye): 1.2792
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1224.656
Zero-point vibrational energy (Hartree): 0.159044
Internal energy at 0 K (Hartree): -422.96388
Internal energy at 298.15 K (Hartree): -422.955736
Enthalpy at 298.15 K (Hartree): -422.954792
Free energy at 298.15 K (Hartree): -422.996836
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1822.6551112921
Atomization energy at 298.15 K (kcal/mol): -1834.431572695
Atomization enthalpy at 298.15 K (kcal/mol): -1845.100480713
Atomization free energy at 298.15 K (kcal/mol): -1693.824376047