Molecule SMILES: COC1CCC(O)CC1
Rotational constants A, B, C (GHz): 3.2306, 0.99497, 0.88885
Dipole moment mu (Debye): 1.9272
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1413.9384
Zero-point vibrational energy (Hartree): 0.206474
Internal energy at 0 K (Hartree): -425.437501
Internal energy at 298.15 K (Hartree): -425.427937
Enthalpy at 298.15 K (Hartree): -425.426993
Free energy at 298.15 K (Hartree): -425.471819
Heat capacity at 298.15 K (cal/mol K): 36.353
Atomization energy at 0 K (kcal/mol): -2119.1713115531
Atomization energy at 298.15 K (kcal/mol): -2133.610921152
Atomization enthalpy at 298.15 K (kcal/mol): -2146.65181319
Atomization free energy at 298.15 K (kcal/mol): -1964.4533200221