Molecule SMILES: COC1CC11CCO1
Rotational constants A, B, C (GHz): 3.64163, 1.5242, 1.30635
Dipole moment mu (Debye): 1.454
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1001.8216
Zero-point vibrational energy (Hartree): 0.152355
Internal energy at 0 K (Hartree): -384.885285
Internal energy at 298.15 K (Hartree): -384.877071
Enthalpy at 298.15 K (Hartree): -384.876127
Free energy at 298.15 K (Hartree): -384.918272
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1677.1840923851
Atomization energy at 298.15 K (kcal/mol): -1688.0274479051
Atomization enthalpy at 298.15 K (kcal/mol): -1698.103987427
Atomization free energy at 298.15 K (kcal/mol): -1557.4999283241