Molecule SMILES: c1coc(c1N)C(=O)N
Rotational constants A, B, C (GHz): 2.71746, 1.61124, 1.01282
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1094.7357
Zero-point vibrational energy (Hartree): 0.11407
Internal energy at 0 K (Hartree): -454.01444
Internal energy at 298.15 K (Hartree): -454.006257
Enthalpy at 298.15 K (Hartree): -454.005313
Free energy at 298.15 K (Hartree): -454.046998
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1557.516243558
Atomization energy at 298.15 K (kcal/mol): -1565.7127661161
Atomization enthalpy at 298.15 K (kcal/mol): -1574.009690114
Atomization free energy at 298.15 K (kcal/mol): -1454.561469437