Molecule SMILES: COC1CC2COCC12
Rotational constants A, B, C (GHz): 3.55014, 1.12958, 0.98865
Dipole moment mu (Debye): 2.4638
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1269.365
Zero-point vibrational energy (Hartree): 0.18389
Internal energy at 0 K (Hartree): -424.20511
Internal energy at 298.15 K (Hartree): -424.196611
Enthalpy at 298.15 K (Hartree): -424.195667
Free energy at 298.15 K (Hartree): -424.238718
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1973.6864874481
Atomization energy at 298.15 K (kcal/mol): -1987.0172886441
Atomization enthalpy at 298.15 K (kcal/mol): -1998.872188672
Atomization free energy at 298.15 K (kcal/mol): -1831.893926299