Molecule SMILES: COC1CC=C2COC12
Rotational constants A, B, C (GHz): 2.86278, 1.44927, 1.13563
Dipole moment mu (Debye): 2.0784
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1130.2513
Zero-point vibrational energy (Hartree): 0.159136
Internal energy at 0 K (Hartree): -422.970422
Internal energy at 298.15 K (Hartree): -422.962173
Enthalpy at 298.15 K (Hartree): -422.961229
Free energy at 298.15 K (Hartree): -423.003492
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1826.7602751701
Atomization energy at 298.15 K (kcal/mol): -1838.4708481281
Atomization enthalpy at 298.15 K (kcal/mol): -1849.139756146
Atomization free energy at 298.15 K (kcal/mol): -1698.001075951