Molecule SMILES: COC12C3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.64353, 1.67989, 1.26076
Dipole moment mu (Debye): 0.8799
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1065.9517
Zero-point vibrational energy (Hartree): 0.157173
Internal energy at 0 K (Hartree): -385.769697
Internal energy at 298.15 K (Hartree): -385.761291
Enthalpy at 298.15 K (Hartree): -385.760347
Free energy at 298.15 K (Hartree): -385.80254
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1837.4793839081
Atomization energy at 298.15 K (kcal/mol): -1849.0920654621
Atomization enthalpy at 298.15 K (kcal/mol): -1859.76097348
Atomization free energy at 298.15 K (kcal/mol): -1708.8337638181