Molecule SMILES: c1coc(n1)C(=O)N
Rotational constants A, B, C (GHz): 5.22852, 1.7009, 1.2834
Dipole moment mu (Debye): 2.9105
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 862.7432
Zero-point vibrational energy (Hartree): 0.085378
Internal energy at 0 K (Hartree): -414.722584
Internal energy at 298.15 K (Hartree): -414.715771
Enthalpy at 298.15 K (Hartree): -414.714827
Free energy at 298.15 K (Hartree): -414.754008
Heat capacity at 298.15 K (cal/mol K): 24.29
Atomization energy at 0 K (kcal/mol): -1278.564647716
Atomization energy at 298.15 K (kcal/mol): -1284.954571863
Atomization enthalpy at 298.15 K (kcal/mol): -1291.473135355
Atomization free energy at 298.15 K (kcal/mol): -1197.396358566