Molecule SMILES: OC12CC3C1OCOC23
Rotational constants A, B, C (GHz): 2.82323, 1.7165, 1.62264
Dipole moment mu (Debye): 1.2256
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 907.9019
Zero-point vibrational energy (Hartree): 0.137715
Internal energy at 0 K (Hartree): -458.911027
Internal energy at 298.15 K (Hartree): -458.904143
Enthalpy at 298.15 K (Hartree): -458.903199
Free energy at 298.15 K (Hartree): -458.941979
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1653.1561452661
Atomization energy at 298.15 K (kcal/mol): -1663.945535012
Atomization enthalpy at 298.15 K (kcal/mol): -1673.42845102
Atomization free energy at 298.15 K (kcal/mol): -1536.182820085