Molecule SMILES: COC12C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.72122, 1.68249, 1.27406
Dipole moment mu (Debye): 2.023
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1018.6181
Zero-point vibrational energy (Hartree): 0.133623
Internal energy at 0 K (Hartree): -421.688583
Internal energy at 298.15 K (Hartree): -421.680593
Enthalpy at 298.15 K (Hartree): -421.679649
Free energy at 298.15 K (Hartree): -421.720969
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1650.2463860331
Atomization energy at 298.15 K (kcal/mol): -1660.342378334
Atomization enthalpy at 298.15 K (kcal/mol): -1669.825294342
Atomization free energy at 298.15 K (kcal/mol): -1534.4289324301