Molecule SMILES: OC1CC2C3OCC3C12
Rotational constants A, B, C (GHz): 2.67223, 1.70317, 1.47169
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 970.0412
Zero-point vibrational energy (Hartree): 0.160578
Internal energy at 0 K (Hartree): -422.95809
Internal energy at 298.15 K (Hartree): -422.950519
Enthalpy at 298.15 K (Hartree): -422.949575
Free energy at 298.15 K (Hartree): -422.990636
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1819.0218341821
Atomization energy at 298.15 K (kcal/mol): -1831.157858242
Atomization enthalpy at 298.15 K (kcal/mol): -1841.82676626
Atomization free energy at 298.15 K (kcal/mol): -1689.9338202471