Molecule SMILES: c1cn(cn1)C(=O)CO
Rotational constants A, B, C (GHz): 4.5667, 1.04955, 0.858
Dipole moment mu (Debye): 2.7264
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1258.233
Zero-point vibrational energy (Hartree): 0.113156
Internal energy at 0 K (Hartree): -453.987279
Internal energy at 298.15 K (Hartree): -453.979132
Enthalpy at 298.15 K (Hartree): -453.978188
Free energy at 298.15 K (Hartree): -454.020694
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1540.472471609
Atomization energy at 298.15 K (kcal/mol): -1548.691584491
Atomization enthalpy at 298.15 K (kcal/mol): -1556.988508489
Atomization free energy at 298.15 K (kcal/mol): -1438.055472701