Molecule SMILES: CC1C2COC1(C)OC2
Rotational constants A, B, C (GHz): 2.10419, 2.00834, 1.5756
Dipole moment mu (Debye): 2.2271
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 997.4806
Zero-point vibrational energy (Hartree): 0.18365
Internal energy at 0 K (Hartree): -424.248553
Internal energy at 298.15 K (Hartree): -424.240386
Enthalpy at 298.15 K (Hartree): -424.239442
Free energy at 298.15 K (Hartree): -424.280586
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -2000.9473609351
Atomization energy at 298.15 K (kcal/mol): -2014.486495119
Atomization enthalpy at 298.15 K (kcal/mol): -2026.341395147
Atomization free energy at 298.15 K (kcal/mol): -1858.1664731111