Molecule SMILES: C1C2COC3CC3C12
Rotational constants A, B, C (GHz): 3.3369, 2.45643, 1.79362
Dipole moment mu (Debye): 1.397
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 787.7382
Zero-point vibrational energy (Hartree): 0.156595
Internal energy at 0 K (Hartree): -347.77624
Internal energy at 298.15 K (Hartree): -347.76996
Enthalpy at 298.15 K (Hartree): -347.769015
Free energy at 298.15 K (Hartree): -347.806202
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1745.433226243
Atomization energy at 298.15 K (kcal/mol): -1757.4908116781
Atomization enthalpy at 298.15 K (kcal/mol): -1767.566723691
Atomization free energy at 298.15 K (kcal/mol): -1624.106871129