Molecule SMILES: COC1C=CC2(C)OC12
Rotational constants A, B, C (GHz): 4.23607, 1.10787, 0.97646
Dipole moment mu (Debye): 2.7241
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1266.7606
Zero-point vibrational energy (Hartree): 0.157599
Internal energy at 0 K (Hartree): -422.999343
Internal energy at 298.15 K (Hartree): -422.9905
Enthalpy at 298.15 K (Hartree): -422.989556
Free energy at 298.15 K (Hartree): -423.032892
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1844.9084629591
Atomization energy at 298.15 K (kcal/mol): -1856.2462955711
Atomization enthalpy at 298.15 K (kcal/mol): -1866.915203589
Atomization free energy at 298.15 K (kcal/mol): -1716.449840551