Molecule SMILES: COC1CC1CCO
Rotational constants A, B, C (GHz): 4.48993, 0.91529, 0.83352
Dipole moment mu (Debye): 2.0999
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1420.4103
Zero-point vibrational energy (Hartree): 0.175209
Internal energy at 0 K (Hartree): -386.105746
Internal energy at 298.15 K (Hartree): -386.096186
Enthalpy at 298.15 K (Hartree): -386.095241
Free energy at 298.15 K (Hartree): -386.140717
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1815.1827341201
Atomization energy at 298.15 K (kcal/mol): -1826.9585680141
Atomization enthalpy at 298.15 K (kcal/mol): -1838.220472037
Atomization free energy at 298.15 K (kcal/mol): -1683.3725861431