Molecule SMILES: CCc1nccc(n1)O
Rotational constants A, B, C (GHz): 3.02083, 1.26121, 0.95843
Dipole moment mu (Debye): 0.9119
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1232.6825
Zero-point vibrational energy (Hartree): 0.137975
Internal energy at 0 K (Hartree): -418.088866
Internal energy at 298.15 K (Hartree): -418.080825
Enthalpy at 298.15 K (Hartree): -418.079881
Free energy at 298.15 K (Hartree): -418.122381
Heat capacity at 298.15 K (cal/mol K): 29.95
Atomization energy at 0 K (kcal/mol): -1740.5524612411
Atomization energy at 298.15 K (kcal/mol): -1750.6158230741
Atomization enthalpy at 298.15 K (kcal/mol): -1760.098739082
Atomization free energy at 298.15 K (kcal/mol): -1625.0832751331