Molecule SMILES: c1cc(ccc1CO)O
Rotational constants A, B, C (GHz): 4.6837, 0.94811, 0.80843
Dipole moment mu (Debye): 1.3378
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1365.3047
Zero-point vibrational energy (Hartree): 0.137344
Internal energy at 0 K (Hartree): -421.889956
Internal energy at 298.15 K (Hartree): -421.881805
Enthalpy at 298.15 K (Hartree): -421.88086
Free energy at 298.15 K (Hartree): -421.923048
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1776.6097558901
Atomization energy at 298.15 K (kcal/mol): -1786.604719242
Atomization enthalpy at 298.15 K (kcal/mol): -1796.087007741
Atomization free energy at 298.15 K (kcal/mol): -1661.2353236411