Molecule SMILES: OC12C3CC4C1C4(O)C23
Rotational constants A, B, C (GHz): 2.78111, 1.75802, 1.42033
Dipole moment mu (Debye): 2.3063
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 946.2864
Zero-point vibrational energy (Hartree): 0.13605
Internal energy at 0 K (Hartree): -421.76753
Internal energy at 298.15 K (Hartree): -421.760344
Enthalpy at 298.15 K (Hartree): -421.7594
Free energy at 298.15 K (Hartree): -421.798508
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1699.7863390561
Atomization energy at 298.15 K (kcal/mol): -1710.3868485931
Atomization enthalpy at 298.15 K (kcal/mol): -1719.869764601
Atomization free energy at 298.15 K (kcal/mol): -1583.0853527811