Molecule SMILES: OCC1CC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.73241, 1.07347, 0.86217
Dipole moment mu (Debye): 2.429
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1279.1636
Zero-point vibrational energy (Hartree): 0.137987
Internal energy at 0 K (Hartree): -455.193823
Internal energy at 298.15 K (Hartree): -455.18574
Enthalpy at 298.15 K (Hartree): -455.184796
Free energy at 298.15 K (Hartree): -455.226828
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1669.7380705911
Atomization energy at 298.15 K (kcal/mol): -1679.774449537
Atomization enthalpy at 298.15 K (kcal/mol): -1689.257365545
Atomization free energy at 298.15 K (kcal/mol): -1553.692831221