Molecule SMILES: COC1CCC11COC1
Rotational constants A, B, C (GHz): 2.6026, 1.27323, 1.01223
Dipole moment mu (Debye): 2.918
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1262.2604
Zero-point vibrational energy (Hartree): 0.181828
Internal energy at 0 K (Hartree): -424.180097
Internal energy at 298.15 K (Hartree): -424.170937
Enthalpy at 298.15 K (Hartree): -424.169993
Free energy at 298.15 K (Hartree): -424.214717
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1957.9906048311
Atomization energy at 298.15 K (kcal/mol): -1970.9066225781
Atomization enthalpy at 298.15 K (kcal/mol): -1982.761522606
Atomization free energy at 298.15 K (kcal/mol): -1816.83308279