Molecule SMILES: CC12OC3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.57843, 2.1322, 1.53061
Dipole moment mu (Debye): 0.569
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 899.2227
Zero-point vibrational energy (Hartree): 0.135551
Internal energy at 0 K (Hartree): -421.765695
Internal energy at 298.15 K (Hartree): -421.758433
Enthalpy at 298.15 K (Hartree): -421.757488
Free energy at 298.15 K (Hartree): -421.796859
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1698.6348600411
Atomization energy at 298.15 K (kcal/mol): -1709.1876788941
Atomization enthalpy at 298.15 K (kcal/mol): -1718.669967393
Atomization free energy at 298.15 K (kcal/mol): -1582.05059044