Molecule SMILES: OC1C2CC2CC2OC12
Rotational constants A, B, C (GHz): 2.69694, 1.79849, 1.3848
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 974.6117
Zero-point vibrational energy (Hartree): 0.161558
Internal energy at 0 K (Hartree): -422.997045
Internal energy at 298.15 K (Hartree): -422.98985
Enthalpy at 298.15 K (Hartree): -422.988905
Free energy at 298.15 K (Hartree): -423.02831
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1843.4664472771
Atomization energy at 298.15 K (kcal/mol): -1855.8384147211
Atomization enthalpy at 298.15 K (kcal/mol): -1866.50669523
Atomization free energy at 298.15 K (kcal/mol): -1713.574594313