Molecule SMILES: CC(C)Oc1ccco1
Rotational constants A, B, C (GHz): 4.12652, 0.96044, 0.93574
Dipole moment mu (Debye): 1.2643
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1354.1213
Zero-point vibrational energy (Hartree): 0.158129
Internal energy at 0 K (Hartree): -423.056403
Internal energy at 298.15 K (Hartree): -423.047371
Enthalpy at 298.15 K (Hartree): -423.046426
Free energy at 298.15 K (Hartree): -423.091453
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1880.7141264991
Atomization energy at 298.15 K (kcal/mol): -1891.93335991
Atomization enthalpy at 298.15 K (kcal/mol): -1902.601640419
Atomization free energy at 298.15 K (kcal/mol): -1753.1973951