Molecule SMILES: OC1CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 4.03836, 1.55267, 1.3956
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 931.7004
Zero-point vibrational energy (Hartree): 0.136784
Internal energy at 0 K (Hartree): -421.70908
Internal energy at 298.15 K (Hartree): -421.702515
Enthalpy at 298.15 K (Hartree): -421.701571
Free energy at 298.15 K (Hartree): -421.739752
Heat capacity at 298.15 K (cal/mol K): 27.544
Atomization energy at 0 K (kcal/mol): -1663.108438006
Atomization energy at 298.15 K (kcal/mol): -1674.0986306321
Atomization enthalpy at 298.15 K (kcal/mol): -1683.58154664
Atomization free energy at 298.15 K (kcal/mol): -1546.215433977