Molecule SMILES: c1cn[nH]c1C(=O)CO
Rotational constants A, B, C (GHz): 4.50522, 1.00271, 0.82441
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1302.0662
Zero-point vibrational energy (Hartree): 0.113273
Internal energy at 0 K (Hartree): -453.966343
Internal energy at 298.15 K (Hartree): -453.958025
Enthalpy at 298.15 K (Hartree): -453.957081
Free energy at 298.15 K (Hartree): -454.000128
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1527.3349431851
Atomization energy at 298.15 K (kcal/mol): -1535.446752028
Atomization enthalpy at 298.15 K (kcal/mol): -1543.743676026
Atomization free energy at 298.15 K (kcal/mol): -1425.1501226071