Molecule SMILES: CCC1CC11OCC1O
Rotational constants A, B, C (GHz): 2.95876, 1.02824, 0.95039
Dipole moment mu (Debye): 2.2873
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1375.6273
Zero-point vibrational energy (Hartree): 0.180658
Internal energy at 0 K (Hartree): -424.18945
Internal energy at 298.15 K (Hartree): -424.17974
Enthalpy at 298.15 K (Hartree): -424.178796
Free energy at 298.15 K (Hartree): -424.224442
Heat capacity at 298.15 K (cal/mol K): 35.753
Atomization energy at 0 K (kcal/mol): -1963.8596965081
Atomization energy at 298.15 K (kcal/mol): -1976.430584305
Atomization enthalpy at 298.15 K (kcal/mol): -1988.285484333
Atomization free energy at 298.15 K (kcal/mol): -1822.9356078151