Molecule SMILES: c1c(ncn1CC=O)O
Rotational constants A, B, C (GHz): 4.74699, 0.86048, 0.77267
Dipole moment mu (Debye): 1.474
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1396.0479
Zero-point vibrational energy (Hartree): 0.112361
Internal energy at 0 K (Hartree): -453.98215
Internal energy at 298.15 K (Hartree): -453.973861
Enthalpy at 298.15 K (Hartree): -453.972917
Free energy at 298.15 K (Hartree): -454.016426
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1537.253977948
Atomization energy at 298.15 K (kcal/mol): -1545.3839845521
Atomization enthalpy at 298.15 K (kcal/mol): -1553.68090855
Atomization free energy at 298.15 K (kcal/mol): -1435.3772642891