Molecule SMILES: c1c[nH]c(c(c1=O)N)O
Rotational constants A, B, C (GHz): 2.32477, 1.89097, 1.0484
Dipole moment mu (Debye): 4.2721
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1057.5659
Zero-point vibrational energy (Hartree): 0.11503
Internal energy at 0 K (Hartree): -454.009337
Internal energy at 298.15 K (Hartree): -454.001319
Enthalpy at 298.15 K (Hartree): -454.000375
Free energy at 298.15 K (Hartree): -454.042535
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1554.314065131
Atomization energy at 298.15 K (kcal/mol): -1562.614126674
Atomization enthalpy at 298.15 K (kcal/mol): -1570.911050672
Atomization free energy at 298.15 K (kcal/mol): -1451.76089677