Molecule SMILES: C(CO)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.22295, 1.00883, 0.81467
Dipole moment mu (Debye): 3.5235
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1365.2532
Zero-point vibrational energy (Hartree): 0.137294
Internal energy at 0 K (Hartree): -451.31666
Internal energy at 298.15 K (Hartree): -451.307578
Enthalpy at 298.15 K (Hartree): -451.306633
Free energy at 298.15 K (Hartree): -451.351429
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1585.9442837851
Atomization energy at 298.15 K (kcal/mol): -1595.353153731
Atomization enthalpy at 298.15 K (kcal/mol): -1604.83544223
Atomization free energy at 298.15 K (kcal/mol): -1470.645780125