Molecule SMILES: Cn1c(c([nH]c1=O)O)N
Rotational constants A, B, C (GHz): 2.43016, 1.6361, 0.98968
Dipole moment mu (Debye): 4.0129
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1132.1165
Zero-point vibrational energy (Hartree): 0.124302
Internal energy at 0 K (Hartree): -471.247475
Internal energy at 298.15 K (Hartree): -471.238091
Enthalpy at 298.15 K (Hartree): -471.237147
Free energy at 298.15 K (Hartree): -471.281345
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1554.801012115
Atomization energy at 298.15 K (kcal/mol): -1563.131821599
Atomization enthalpy at 298.15 K (kcal/mol): -1572.021741602
Atomization free energy at 298.15 K (kcal/mol): -1445.675941997