Molecule SMILES: COC1C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.5008, 1.60675, 1.2169
Dipole moment mu (Debye): 2.4321
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1098.4336
Zero-point vibrational energy (Hartree): 0.156449
Internal energy at 0 K (Hartree): -422.924816
Internal energy at 298.15 K (Hartree): -422.915961
Enthalpy at 298.15 K (Hartree): -422.915016
Free energy at 298.15 K (Hartree): -422.95852
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1798.1420997161
Atomization energy at 298.15 K (kcal/mol): -1809.47240222
Atomization enthalpy at 298.15 K (kcal/mol): -1820.140682729
Atomization free energy at 298.15 K (kcal/mol): -1669.7807412031