Molecule SMILES: OC1C2OC2C11CCC1
Rotational constants A, B, C (GHz): 2.82628, 1.45909, 1.26995
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1067.2931
Zero-point vibrational energy (Hartree): 0.159185
Internal energy at 0 K (Hartree): -422.970408
Internal energy at 298.15 K (Hartree): -422.962425
Enthalpy at 298.15 K (Hartree): -422.96148
Free energy at 298.15 K (Hartree): -423.003085
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1826.7514900441
Atomization energy at 298.15 K (kcal/mol): -1838.628980396
Atomization enthalpy at 298.15 K (kcal/mol): -1849.297260905
Atomization free energy at 298.15 K (kcal/mol): -1697.745679788