Molecule SMILES: c1coc(=O)c(n1)N
Rotational constants A, B, C (GHz): 3.43919, 2.50876, 1.45065
Dipole moment mu (Debye): 1.8458
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 777.0293
Zero-point vibrational energy (Hartree): 0.085007
Internal energy at 0 K (Hartree): -414.716013
Internal energy at 298.15 K (Hartree): -414.709121
Enthalpy at 298.15 K (Hartree): -414.708177
Free energy at 298.15 K (Hartree): -414.748337
Heat capacity at 298.15 K (cal/mol K): 24.777
Atomization energy at 0 K (kcal/mol): -1274.441286077
Atomization energy at 298.15 K (kcal/mol): -1280.781637013
Atomization enthalpy at 298.15 K (kcal/mol): -1287.300200505
Atomization free energy at 298.15 K (kcal/mol): -1193.837755027