Molecule SMILES: CC(C)(C)c1ccco1
Rotational constants A, B, C (GHz): 3.05845, 1.23703, 1.09372
Dipole moment mu (Debye): 0.4029
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1222.5065
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -387.134052
Internal energy at 298.15 K (Hartree): -387.124831
Enthalpy at 298.15 K (Hartree): -387.123887
Free energy at 298.15 K (Hartree): -387.167726
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -2065.7728056891
Atomization energy at 298.15 K (kcal/mol): -2078.6511728961
Atomization enthalpy at 298.15 K (kcal/mol): -2090.506072924
Atomization free energy at 298.15 K (kcal/mol): -1924.2776838061