Molecule SMILES: CC12OC3C4C(C14)C3O2
Rotational constants A, B, C (GHz): 3.22463, 1.93932, 1.9347
Dipole moment mu (Debye): 1.8825
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 822.692
Zero-point vibrational energy (Hartree): 0.137891
Internal energy at 0 K (Hartree): -421.80614
Internal energy at 298.15 K (Hartree): -421.8
Enthalpy at 298.15 K (Hartree): -421.799056
Free energy at 298.15 K (Hartree): -421.836267
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1724.0144615461
Atomization energy at 298.15 K (kcal/mol): -1735.2713454971
Atomization enthalpy at 298.15 K (kcal/mol): -1744.754261505
Atomization free energy at 298.15 K (kcal/mol): -1606.7794651121