Molecule SMILES: CC12OC3C4C(CC14)C23
Rotational constants A, B, C (GHz): 2.80815, 2.18113, 1.67071
Dipole moment mu (Debye): 1.595
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 879.5284
Zero-point vibrational energy (Hartree): 0.161373
Internal energy at 0 K (Hartree): -385.841435
Internal energy at 298.15 K (Hartree): -385.834938
Enthalpy at 298.15 K (Hartree): -385.833994
Free energy at 298.15 K (Hartree): -385.871833
Heat capacity at 298.15 K (cal/mol K): 27.935
Atomization energy at 0 K (kcal/mol): -1882.49562455
Atomization energy at 298.15 K (kcal/mol): -1895.306220785
Atomization enthalpy at 298.15 K (kcal/mol): -1905.975128803
Atomization free energy at 298.15 K (kcal/mol): -1752.315744955