Molecule SMILES: OC1C2COC3CC3C12
Rotational constants A, B, C (GHz): 2.42803, 1.83637, 1.63339
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 939.4071
Zero-point vibrational energy (Hartree): 0.161937
Internal energy at 0 K (Hartree): -422.988491
Internal energy at 298.15 K (Hartree): -422.981399
Enthalpy at 298.15 K (Hartree): -422.980455
Free energy at 298.15 K (Hartree): -423.019519
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1838.0987352911
Atomization energy at 298.15 K (kcal/mol): -1850.535336162
Atomization enthalpy at 298.15 K (kcal/mol): -1861.20424418
Atomization free energy at 298.15 K (kcal/mol): -1708.058162694