Molecule SMILES: C1CC=CC=C(C1)CO
Rotational constants A, B, C (GHz): 3.1562, 1.08898, 0.84373
Dipole moment mu (Debye): 1.9391
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1390.9498
Zero-point vibrational energy (Hartree): 0.183846
Internal energy at 0 K (Hartree): -387.102614
Internal energy at 298.15 K (Hartree): -387.093585
Enthalpy at 298.15 K (Hartree): -387.092641
Free energy at 298.15 K (Hartree): -387.136796
Heat capacity at 298.15 K (cal/mol K): 34.046
Atomization energy at 0 K (kcal/mol): -2046.0451777471
Atomization energy at 298.15 K (kcal/mol): -2059.0440266821
Atomization enthalpy at 298.15 K (kcal/mol): -2070.89892671
Atomization free energy at 298.15 K (kcal/mol): -1904.8688304361