Molecule SMILES: c1nnn(n1)C(=O)CO
Rotational constants A, B, C (GHz): 4.64642, 1.09923, 0.89385
Dipole moment mu (Debye): 2.3029
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1189.5631
Zero-point vibrational energy (Hartree): 0.088837
Internal energy at 0 K (Hartree): -486.046381
Internal energy at 298.15 K (Hartree): -486.038432
Enthalpy at 298.15 K (Hartree): -486.037488
Free energy at 298.15 K (Hartree): -486.079846
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1280.351165839
Atomization energy at 298.15 K (kcal/mol): -1286.916164997
Atomization enthalpy at 298.15 K (kcal/mol): -1294.027096985
Atomization free energy at 298.15 K (kcal/mol): -1190.7202903151