Molecule SMILES: c1c(=O)c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 2.32571, 1.92493, 1.05899
Dipole moment mu (Debye): 3.4652
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1033.3991
Zero-point vibrational energy (Hartree): 0.103115
Internal energy at 0 K (Hartree): -470.035135
Internal energy at 298.15 K (Hartree): -470.027236
Enthalpy at 298.15 K (Hartree): -470.026292
Free energy at 298.15 K (Hartree): -470.068555
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1421.898370969
Atomization energy at 298.15 K (kcal/mol): -1429.38392583
Atomization enthalpy at 298.15 K (kcal/mol): -1437.087853823
Atomization free energy at 298.15 K (kcal/mol): -1325.861883573