Molecule SMILES: C(=O)c1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.66381, 1.11633, 0.85951
Dipole moment mu (Debye): 4.8618
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1242.1075
Zero-point vibrational energy (Hartree): 0.101777
Internal energy at 0 K (Hartree): -470.04608
Internal energy at 298.15 K (Hartree): -470.037884
Enthalpy at 298.15 K (Hartree): -470.03694
Free energy at 298.15 K (Hartree): -470.078951
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1428.7664569741
Atomization energy at 298.15 K (kcal/mol): -1436.0656416621
Atomization enthalpy at 298.15 K (kcal/mol): -1443.769569655
Atomization free energy at 298.15 K (kcal/mol): -1332.385467137