Molecule SMILES: OC1C2CC3OC2CC13
Rotational constants A, B, C (GHz): 3.05648, 1.85322, 1.59316
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 898.5773
Zero-point vibrational energy (Hartree): 0.163695
Internal energy at 0 K (Hartree): -423.013741
Internal energy at 298.15 K (Hartree): -423.007438
Enthalpy at 298.15 K (Hartree): -423.006494
Free energy at 298.15 K (Hartree): -423.043983
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1853.943337541
Atomization energy at 298.15 K (kcal/mol): -1866.875043013
Atomization enthalpy at 298.15 K (kcal/mol): -1877.543951031
Atomization free energy at 298.15 K (kcal/mol): -1723.4095428701