Molecule SMILES: c1cn[nH]c(=O)c1CO
Rotational constants A, B, C (GHz): 2.73712, 1.46621, 0.96041
Dipole moment mu (Debye): 2.1359
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1140.4399
Zero-point vibrational energy (Hartree): 0.114391
Internal energy at 0 K (Hartree): -453.981126
Internal energy at 298.15 K (Hartree): -453.973282
Enthalpy at 298.15 K (Hartree): -453.972338
Free energy at 298.15 K (Hartree): -454.013833
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1536.6114087321
Atomization energy at 298.15 K (kcal/mol): -1545.020656841
Atomization enthalpy at 298.15 K (kcal/mol): -1553.317580839
Atomization free energy at 298.15 K (kcal/mol): -1433.7501334521