Molecule SMILES: C1C2C3OC3C3OC2C13
Rotational constants A, B, C (GHz): 2.83322, 2.23066, 1.78891
Dipole moment mu (Debye): 1.0446
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 816.5682
Zero-point vibrational energy (Hartree): 0.139166
Internal energy at 0 K (Hartree): -421.760277
Internal energy at 298.15 K (Hartree): -421.754538
Enthalpy at 298.15 K (Hartree): -421.753593
Free energy at 298.15 K (Hartree): -421.790019
Heat capacity at 298.15 K (cal/mol K): 25.139
Atomization energy at 0 K (kcal/mol): -1695.235016279
Atomization energy at 298.15 K (kcal/mol): -1706.7435313391
Atomization enthalpy at 298.15 K (kcal/mol): -1716.2258198381
Atomization free energy at 298.15 K (kcal/mol): -1577.75842888