Molecule SMILES: CC1=C(COC1)C(C)C
Rotational constants A, B, C (GHz): 2.2606, 1.22146, 0.97543
Dipole moment mu (Debye): 1.9792
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1368.0303
Zero-point vibrational energy (Hartree): 0.204362
Internal energy at 0 K (Hartree): -388.309847
Internal energy at 298.15 K (Hartree): -388.299444
Enthalpy at 298.15 K (Hartree): -388.2985
Free energy at 298.15 K (Hartree): -388.345807
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -2175.7431304301
Atomization energy at 298.15 K (kcal/mol): -2189.6568874871
Atomization enthalpy at 298.15 K (kcal/mol): -2202.697779525
Atomization free energy at 298.15 K (kcal/mol): -2022.3115323491