Molecule SMILES: OC1CC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.07082, 1.92459, 1.46656
Dipole moment mu (Debye): 3.0855
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 898.0003
Zero-point vibrational energy (Hartree): 0.136642
Internal energy at 0 K (Hartree): -421.707673
Internal energy at 298.15 K (Hartree): -421.701025
Enthalpy at 298.15 K (Hartree): -421.700081
Free energy at 298.15 K (Hartree): -421.738412
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1662.2255328431
Atomization energy at 298.15 K (kcal/mol): -1673.1636422221
Atomization enthalpy at 298.15 K (kcal/mol): -1682.64655823
Atomization free energy at 298.15 K (kcal/mol): -1545.374571917