Molecule SMILES: CC12OC3C4C(C13)C24O
Rotational constants A, B, C (GHz): 2.38186, 2.2465, 1.6098
Dipole moment mu (Debye): 0.5986
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 886.4048
Zero-point vibrational energy (Hartree): 0.135175
Internal energy at 0 K (Hartree): -421.742398
Internal energy at 298.15 K (Hartree): -421.735178
Enthalpy at 298.15 K (Hartree): -421.734234
Free energy at 298.15 K (Hartree): -421.773493
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1684.0157828681
Atomization energy at 298.15 K (kcal/mol): -1694.5949570991
Atomization enthalpy at 298.15 K (kcal/mol): -1704.077873107
Atomization free energy at 298.15 K (kcal/mol): -1567.388215146