Molecule SMILES: c1cc(c(nc1)CO)O
Rotational constants A, B, C (GHz): 3.06174, 1.45293, 1.01959
Dipole moment mu (Debye): 1.0171
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1115.2812
Zero-point vibrational energy (Hartree): 0.126863
Internal energy at 0 K (Hartree): -437.946128
Internal energy at 298.15 K (Hartree): -437.938679
Enthalpy at 298.15 K (Hartree): -437.937735
Free energy at 298.15 K (Hartree): -437.97807
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1663.254020094
Atomization energy at 298.15 K (kcal/mol): -1672.800314511
Atomization enthalpy at 298.15 K (kcal/mol): -1681.690234514
Atomization free energy at 298.15 K (kcal/mol): -1553.5353264621