Molecule SMILES: Cc1c(cc(o1)N)O
Rotational constants A, B, C (GHz): 3.58901, 1.76936, 1.19566
Dipole moment mu (Debye): 2.3981
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 965.0547
Zero-point vibrational energy (Hartree): 0.118007
Internal energy at 0 K (Hartree): -399.826876
Internal energy at 298.15 K (Hartree): -399.818425
Enthalpy at 298.15 K (Hartree): -399.817481
Free energy at 298.15 K (Hartree): -399.859562
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1492.2703677741
Atomization energy at 298.15 K (kcal/mol): -1500.29871792
Atomization enthalpy at 298.15 K (kcal/mol): -1508.596269427
Atomization free energy at 298.15 K (kcal/mol): -1392.145659243