Molecule SMILES: OC1C2OC3CC2C13O
Rotational constants A, B, C (GHz): 2.52006, 2.02996, 1.50509
Dipole moment mu (Debye): 0.9123
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 903.9265
Zero-point vibrational energy (Hartree): 0.136944
Internal energy at 0 K (Hartree): -458.912649
Internal energy at 298.15 K (Hartree): -458.90557
Enthalpy at 298.15 K (Hartree): -458.904625
Free energy at 298.15 K (Hartree): -458.943694
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1654.1739648641
Atomization energy at 298.15 K (kcal/mol): -1664.840990355
Atomization enthalpy at 298.15 K (kcal/mol): -1674.323278854
Atomization free energy at 298.15 K (kcal/mol): -1537.25899802