Molecule SMILES: CC(C)Cc1ccoc1
Rotational constants A, B, C (GHz): 3.98794, 0.88211, 0.79716
Dipole moment mu (Debye): 0.7089
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1503.6279
Zero-point vibrational energy (Hartree): 0.182477
Internal energy at 0 K (Hartree): -387.128681
Internal energy at 298.15 K (Hartree): -387.119429
Enthalpy at 298.15 K (Hartree): -387.118485
Free energy at 298.15 K (Hartree): -387.163578
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -2062.40245485
Atomization energy at 298.15 K (kcal/mol): -2075.2613692781
Atomization enthalpy at 298.15 K (kcal/mol): -2087.116269306
Atomization free energy at 298.15 K (kcal/mol): -1921.674776474