Molecule SMILES: C1OC11C2C3COC2C13
Rotational constants A, B, C (GHz): 4.97827, 1.31604, 1.21076
Dipole moment mu (Debye): 2.586
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0998
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 1024.4166
Zero-point vibrational energy (Hartree): 0.137368
Internal energy at 0 K (Hartree): -421.749133
Internal energy at 298.15 K (Hartree): -421.742663
Enthalpy at 298.15 K (Hartree): -421.741718
Free energy at 298.15 K (Hartree): -421.779807
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1688.242055983
Atomization energy at 298.15 K (kcal/mol): -1699.2918619641
Atomization enthalpy at 298.15 K (kcal/mol): -1708.774150463
Atomization free energy at 298.15 K (kcal/mol): -1571.3503069721