Molecule SMILES: COC1(C)C2C3OC3C12
Rotational constants A, B, C (GHz): 2.66838, 1.72447, 1.29658
Dipole moment mu (Debye): 2.3912
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1031.6438
Zero-point vibrational energy (Hartree): 0.156482
Internal energy at 0 K (Hartree): -422.922569
Internal energy at 298.15 K (Hartree): -422.913974
Enthalpy at 298.15 K (Hartree): -422.91303
Free energy at 298.15 K (Hartree): -422.955432
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1796.7320869931
Atomization energy at 298.15 K (kcal/mol): -1808.225541837
Atomization enthalpy at 298.15 K (kcal/mol): -1818.894449855
Atomization free energy at 298.15 K (kcal/mol): -1667.8429934111