Molecule SMILES: C(=O)Oc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.41054, 1.18025, 0.91352
Dipole moment mu (Debye): 0.6686
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1173.03
Zero-point vibrational energy (Hartree): 0.089636
Internal energy at 0 K (Hartree): -486.064863
Internal energy at 298.15 K (Hartree): -486.056766
Enthalpy at 298.15 K (Hartree): -486.055822
Free energy at 298.15 K (Hartree): -486.098569
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1291.948787177
Atomization energy at 298.15 K (kcal/mol): -1298.420915003
Atomization enthalpy at 298.15 K (kcal/mol): -1305.531846991
Atomization free energy at 298.15 K (kcal/mol): -1202.469141322