Molecule SMILES: c1c(c(n[nH]1)O)CO
Rotational constants A, B, C (GHz): 3.50473, 1.76536, 1.18292
Dipole moment mu (Debye): 0.9966
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 941.0905
Zero-point vibrational energy (Hartree): 0.108237
Internal energy at 0 K (Hartree): -415.870226
Internal energy at 298.15 K (Hartree): -415.862484
Enthalpy at 298.15 K (Hartree): -415.86154
Free energy at 298.15 K (Hartree): -415.903267
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1370.86871158
Atomization energy at 298.15 K (kcal/mol): -1378.452785354
Atomization enthalpy at 298.15 K (kcal/mol): -1386.157340856
Atomization free energy at 298.15 K (kcal/mol): -1277.3441427111