Molecule SMILES: CC(C)c1ccco1
Rotational constants A, B, C (GHz): 4.30456, 1.40074, 1.37292
Dipole moment mu (Debye): 0.4422
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1006.7038
Zero-point vibrational energy (Hartree): 0.154104
Internal energy at 0 K (Hartree): -347.844925
Internal energy at 298.15 K (Hartree): -347.836957
Enthalpy at 298.15 K (Hartree): -347.836013
Free energy at 298.15 K (Hartree): -347.877504
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1788.533681908
Atomization energy at 298.15 K (kcal/mol): -1799.5320321511
Atomization enthalpy at 298.15 K (kcal/mol): -1809.608571673
Atomization free energy at 298.15 K (kcal/mol): -1668.849517847