Molecule SMILES: C1C2CC11C3OC3CC21
Rotational constants A, B, C (GHz): 3.43839, 1.67797, 1.49147
Dipole moment mu (Debye): 1.6488
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 939.9388
Zero-point vibrational energy (Hartree): 0.16214
Internal energy at 0 K (Hartree): -385.800315
Internal energy at 298.15 K (Hartree): -385.79403
Enthalpy at 298.15 K (Hartree): -385.793085
Free energy at 298.15 K (Hartree): -385.830544
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1856.6924544701
Atomization energy at 298.15 K (kcal/mol): -1869.6360826131
Atomization enthalpy at 298.15 K (kcal/mol): -1880.304363122
Atomization free energy at 298.15 K (kcal/mol): -1726.406525854