Molecule SMILES: C(=O)n1nc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.66284, 1.20583, 0.90789
Dipole moment mu (Debye): 4.5912
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1171.3538
Zero-point vibrational energy (Hartree): 0.090263
Internal energy at 0 K (Hartree): -486.083419
Internal energy at 298.15 K (Hartree): -486.075626
Enthalpy at 298.15 K (Hartree): -486.074682
Free energy at 298.15 K (Hartree): -486.115737
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1303.592844181
Atomization energy at 298.15 K (kcal/mol): -1310.255734743
Atomization enthalpy at 298.15 K (kcal/mol): -1317.366666731
Atomization free energy at 298.15 K (kcal/mol): -1213.242215834