Molecule SMILES: c1c(c(c([nH]1)C=O)N)O
Rotational constants A, B, C (GHz): 3.38047, 1.22686, 0.90334
Dipole moment mu (Debye): 3.1253
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1196.7318
Zero-point vibrational energy (Hartree): 0.113
Internal energy at 0 K (Hartree): -453.989297
Internal energy at 298.15 K (Hartree): -453.980613
Enthalpy at 298.15 K (Hartree): -453.979669
Free energy at 298.15 K (Hartree): -454.022573
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1541.738784771
Atomization energy at 298.15 K (kcal/mol): -1549.62092532
Atomization enthalpy at 298.15 K (kcal/mol): -1557.917849318
Atomization free energy at 298.15 K (kcal/mol): -1439.234562112