Molecule SMILES: CCOC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 5.57966, 0.70756, 0.68932
Dipole moment mu (Debye): 0.9355
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1756.6879
Zero-point vibrational energy (Hartree): 0.204531
Internal energy at 0 K (Hartree): -388.262999
Internal energy at 298.15 K (Hartree): -388.253296
Enthalpy at 298.15 K (Hartree): -388.252352
Free energy at 298.15 K (Hartree): -388.298283
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -2146.345588798
Atomization energy at 298.15 K (kcal/mol): -2160.698602155
Atomization enthalpy at 298.15 K (kcal/mol): -2173.739494193
Atomization free energy at 298.15 K (kcal/mol): -1992.489794633