Molecule SMILES: c1c(ncn1C=O)CO
Rotational constants A, B, C (GHz): 4.96484, 0.9226, 0.78181
Dipole moment mu (Debye): 2.9795
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1366.8604
Zero-point vibrational energy (Hartree): 0.112966
Internal energy at 0 K (Hartree): -453.990907
Internal energy at 298.15 K (Hartree): -453.982581
Enthalpy at 298.15 K (Hartree): -453.981637
Free energy at 298.15 K (Hartree): -454.024606
Heat capacity at 298.15 K (cal/mol K): 29.232
Atomization energy at 0 K (kcal/mol): -1542.749074261
Atomization energy at 298.15 K (kcal/mol): -1550.855863032
Atomization enthalpy at 298.15 K (kcal/mol): -1559.15278703
Atomization free energy at 298.15 K (kcal/mol): -1440.510287909