Molecule SMILES: c1c(ncc(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 4.8203, 1.00973, 0.84454
Dipole moment mu (Debye): 3.177
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1278.6337
Zero-point vibrational energy (Hartree): 0.114373
Internal energy at 0 K (Hartree): -453.99467
Internal energy at 298.15 K (Hartree): -453.986895
Enthalpy at 298.15 K (Hartree): -453.985951
Free energy at 298.15 K (Hartree): -454.027364
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1545.110390628
Atomization energy at 298.15 K (kcal/mol): -1553.562936858
Atomization enthalpy at 298.15 K (kcal/mol): -1561.859860856
Atomization free energy at 298.15 K (kcal/mol): -1442.240957731