Molecule SMILES: CC1=CCOC(C1)(C)C
Rotational constants A, B, C (GHz): 2.50951, 1.34388, 1.10237
Dipole moment mu (Debye): 1.2586
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1252.6709
Zero-point vibrational energy (Hartree): 0.204629
Internal energy at 0 K (Hartree): -388.316969
Internal energy at 298.15 K (Hartree): -388.307374
Enthalpy at 298.15 K (Hartree): -388.30643
Free energy at 298.15 K (Hartree): -388.350471
Heat capacity at 298.15 K (cal/mol K): 37.582
Atomization energy at 0 K (kcal/mol): -2180.212249528
Atomization energy at 298.15 K (kcal/mol): -2194.633033857
Atomization enthalpy at 298.15 K (kcal/mol): -2207.673925895
Atomization free energy at 298.15 K (kcal/mol): -2025.2382343251