Molecule SMILES: COC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.9128, 1.4555, 1.33285
Dipole moment mu (Debye): 1.1069
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1017.0151
Zero-point vibrational energy (Hartree): 0.160194
Internal energy at 0 K (Hartree): -385.82886
Internal energy at 298.15 K (Hartree): -385.821604
Enthalpy at 298.15 K (Hartree): -385.82066
Free energy at 298.15 K (Hartree): -385.860412
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1874.6046988751
Atomization energy at 298.15 K (kcal/mol): -1886.9390157791
Atomization enthalpy at 298.15 K (kcal/mol): -1897.607923797
Atomization free energy at 298.15 K (kcal/mol): -1745.1489646661