Molecule SMILES: c1c([nH]c(n1)O)C(=O)N
Rotational constants A, B, C (GHz): 4.31881, 1.07007, 0.86531
Dipole moment mu (Debye): 4.4553
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1231.9055
Zero-point vibrational energy (Hartree): 0.103152
Internal energy at 0 K (Hartree): -470.081202
Internal energy at 298.15 K (Hartree): -470.073378
Enthalpy at 298.15 K (Hartree): -470.072434
Free energy at 298.15 K (Hartree): -470.113736
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1450.8058280721
Atomization energy at 298.15 K (kcal/mol): -1458.338446108
Atomization enthalpy at 298.15 K (kcal/mol): -1466.042374101
Atomization free energy at 298.15 K (kcal/mol): -1354.213367702