Molecule SMILES: CC1COC(C)C=CC1
Rotational constants A, B, C (GHz): 2.66684, 1.25792, 0.96649
Dipole moment mu (Debye): 1.1314
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1328.8299
Zero-point vibrational energy (Hartree): 0.206227
Internal energy at 0 K (Hartree): -388.299086
Internal energy at 298.15 K (Hartree): -388.289705
Enthalpy at 298.15 K (Hartree): -388.288761
Free energy at 298.15 K (Hartree): -388.333082
Heat capacity at 298.15 K (cal/mol K): 36.156
Atomization energy at 0 K (kcal/mol): -2168.990506081
Atomization energy at 298.15 K (kcal/mol): -2183.5455773361
Atomization enthalpy at 298.15 K (kcal/mol): -2196.586469374
Atomization free energy at 298.15 K (kcal/mol): -2014.326480324