Molecule SMILES: c1ccc(cc1)CCO
Rotational constants A, B, C (GHz): 4.47839, 0.84916, 0.7607
Dipole moment mu (Debye): 1.3416
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1498.8156
Zero-point vibrational energy (Hartree): 0.161264
Internal energy at 0 K (Hartree): -385.95551
Internal energy at 298.15 K (Hartree): -385.947041
Enthalpy at 298.15 K (Hartree): -385.946097
Free energy at 298.15 K (Hartree): -385.989506
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1954.0787137251
Atomization energy at 298.15 K (kcal/mol): -1965.651862212
Atomization enthalpy at 298.15 K (kcal/mol): -1976.32077023
Atomization free energy at 298.15 K (kcal/mol): -1826.1566115121