Molecule SMILES: CC12C3OC4C(C13)C24O
Rotational constants A, B, C (GHz): 2.33033, 2.20209, 1.53852
Dipole moment mu (Debye): 0.791
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 909.3856
Zero-point vibrational energy (Hartree): 0.135629
Internal energy at 0 K (Hartree): -421.763452
Internal energy at 298.15 K (Hartree): -421.756118
Enthalpy at 298.15 K (Hartree): -421.755174
Free energy at 298.15 K (Hartree): -421.79476
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1697.227357354
Atomization energy at 298.15 K (kcal/mol): -1707.7349955591
Atomization enthalpy at 298.15 K (kcal/mol): -1717.217911567
Atomization free energy at 298.15 K (kcal/mol): -1580.733449049