Molecule SMILES: COC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.47101, 1.55034, 1.12612
Dipole moment mu (Debye): 1.5285
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1105.8679
Zero-point vibrational energy (Hartree): 0.133596
Internal energy at 0 K (Hartree): -458.872528
Internal energy at 298.15 K (Hartree): -458.864215
Enthalpy at 298.15 K (Hartree): -458.863271
Free energy at 298.15 K (Hartree): -458.905878
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1628.9976762751
Atomization energy at 298.15 K (kcal/mol): -1638.89035566
Atomization enthalpy at 298.15 K (kcal/mol): -1648.373271668
Atomization free energy at 298.15 K (kcal/mol): -1513.529117676