Molecule SMILES: COC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 3.48391, 1.52186, 1.45469
Dipole moment mu (Debye): 0.8067
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 959.676
Zero-point vibrational energy (Hartree): 0.136112
Internal energy at 0 K (Hartree): -421.746574
Internal energy at 298.15 K (Hartree): -421.739527
Enthalpy at 298.15 K (Hartree): -421.738582
Free energy at 298.15 K (Hartree): -421.77818
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1686.6362604521
Atomization energy at 298.15 K (kcal/mol): -1697.32399374
Atomization enthalpy at 298.15 K (kcal/mol): -1706.806282239
Atomization free energy at 298.15 K (kcal/mol): -1570.3293498291