Molecule SMILES: OC12COC3C4C3C1C24
Rotational constants A, B, C (GHz): 2.99336, 1.98964, 1.46554
Dipole moment mu (Debye): 1.4605
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 893.5016
Zero-point vibrational energy (Hartree): 0.136966
Internal energy at 0 K (Hartree): -421.748631
Internal energy at 298.15 K (Hartree): -421.741819
Enthalpy at 298.15 K (Hartree): -421.740875
Free energy at 298.15 K (Hartree): -421.779516
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1687.927046465
Atomization energy at 298.15 K (kcal/mol): -1698.7622443681
Atomization enthalpy at 298.15 K (kcal/mol): -1708.245160376
Atomization free energy at 298.15 K (kcal/mol): -1571.167701853