Molecule SMILES: CC(C)C1=CC(C)OC1
Rotational constants A, B, C (GHz): 3.35623, 0.92141, 0.88471
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1493.3022
Zero-point vibrational energy (Hartree): 0.204402
Internal energy at 0 K (Hartree): -388.309932
Internal energy at 298.15 K (Hartree): -388.299748
Enthalpy at 298.15 K (Hartree): -388.298803
Free energy at 298.15 K (Hartree): -388.3456
Heat capacity at 298.15 K (cal/mol K): 37.46
Atomization energy at 0 K (kcal/mol): -2175.7964686951
Atomization energy at 298.15 K (kcal/mol): -2189.8476502231
Atomization enthalpy at 298.15 K (kcal/mol): -2202.887914752
Atomization free energy at 298.15 K (kcal/mol): -2022.1816379861