Molecule SMILES: OC1CC2C3OC3C12O
Rotational constants A, B, C (GHz): 2.13684, 1.96528, 1.6224
Dipole moment mu (Debye): 1.6172
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 920.7894
Zero-point vibrational energy (Hartree): 0.135218
Internal energy at 0 K (Hartree): -458.890316
Internal energy at 298.15 K (Hartree): -458.882748
Enthalpy at 298.15 K (Hartree): -458.881803
Free energy at 298.15 K (Hartree): -458.921835
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1640.1598063671
Atomization energy at 298.15 K (kcal/mol): -1650.519979957
Atomization enthalpy at 298.15 K (kcal/mol): -1660.002268456
Atomization free energy at 298.15 K (kcal/mol): -1523.5422787891