Molecule SMILES: C(CO)c1c(non1)N
Rotational constants A, B, C (GHz): 3.02712, 1.27214, 0.95015
Dipole moment mu (Debye): 5.2259
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1185.0834
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -471.165762
Internal energy at 298.15 K (Hartree): -471.157562
Enthalpy at 298.15 K (Hartree): -471.156618
Free energy at 298.15 K (Hartree): -471.198786
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1503.525369198
Atomization energy at 298.15 K (kcal/mol): -1512.599149338
Atomization enthalpy at 298.15 K (kcal/mol): -1521.489069341
Atomization free energy at 298.15 K (kcal/mol): -1393.869426466