Molecule SMILES: Cn1c(cc(n1)O)CO
Rotational constants A, B, C (GHz): 2.49206, 1.31894, 0.87253
Dipole moment mu (Debye): 3.809
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1276.8532
Zero-point vibrational energy (Hartree): 0.135648
Internal energy at 0 K (Hartree): -455.157168
Internal energy at 298.15 K (Hartree): -455.147802
Enthalpy at 298.15 K (Hartree): -455.146858
Free energy at 298.15 K (Hartree): -455.19239
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1646.736728196
Atomization energy at 298.15 K (kcal/mol): -1655.968013095
Atomization enthalpy at 298.15 K (kcal/mol): -1665.450929103
Atomization free energy at 298.15 K (kcal/mol): -1532.082676279