Molecule SMILES: CC(=O)Nc1cnco1
Rotational constants A, B, C (GHz): 4.96392, 0.96049, 0.92088
Dipole moment mu (Debye): 4.0688
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1277.4828
Zero-point vibrational energy (Hartree): 0.112567
Internal energy at 0 K (Hartree): -454.003485
Internal energy at 298.15 K (Hartree): -453.994971
Enthalpy at 298.15 K (Hartree): -453.994027
Free energy at 298.15 K (Hartree): -454.038803
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1550.6418824631
Atomization energy at 298.15 K (kcal/mol): -1558.6306995421
Atomization enthalpy at 298.15 K (kcal/mol): -1566.92762354
Atomization free energy at 298.15 K (kcal/mol): -1449.419033182