Molecule SMILES: Cc1cccc(c1C)O
Rotational constants A, B, C (GHz): 2.24568, 1.76489, 1.00053
Dipole moment mu (Debye): 1.805
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1181.4804
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -385.972073
Internal energy at 298.15 K (Hartree): -385.96326
Enthalpy at 298.15 K (Hartree): -385.962316
Free energy at 298.15 K (Hartree): -386.005191
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1964.4721452921
Atomization energy at 298.15 K (kcal/mol): -1975.8294306831
Atomization enthalpy at 298.15 K (kcal/mol): -1986.498338701
Atomization free energy at 298.15 K (kcal/mol): -1835.9990901771