Molecule SMILES: OC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.52021, 2.11802, 1.98279
Dipole moment mu (Debye): 2.001
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 727.133
Zero-point vibrational energy (Hartree): 0.133085
Internal energy at 0 K (Hartree): -383.694114
Internal energy at 298.15 K (Hartree): -383.688435
Enthalpy at 298.15 K (Hartree): -383.68749
Free energy at 298.15 K (Hartree): -383.723569
Heat capacity at 298.15 K (cal/mol K): 24.008
Atomization energy at 0 K (kcal/mol): -1557.5651892601
Atomization energy at 298.15 K (kcal/mol): -1568.222174607
Atomization enthalpy at 298.15 K (kcal/mol): -1577.11209461
Atomization free energy at 298.15 K (kcal/mol): -1449.035625183