Molecule SMILES: COC1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.7443, 0.89533, 0.80592
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1501.3429
Zero-point vibrational energy (Hartree): 0.181598
Internal energy at 0 K (Hartree): -424.176241
Internal energy at 298.15 K (Hartree): -424.166817
Enthalpy at 298.15 K (Hartree): -424.165873
Free energy at 298.15 K (Hartree): -424.211655
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1955.5709301271
Atomization energy at 298.15 K (kcal/mol): -1968.321285498
Atomization enthalpy at 298.15 K (kcal/mol): -1980.176185526
Atomization free energy at 298.15 K (kcal/mol): -1814.911650232