Molecule SMILES: CC(=O)C(=NCCO)N
Rotational constants A, B, C (GHz): 3.03118, 0.87327, 0.70322
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1579.3658
Zero-point vibrational energy (Hartree): 0.156976
Internal energy at 0 K (Hartree): -456.370144
Internal energy at 298.15 K (Hartree): -456.359639
Enthalpy at 298.15 K (Hartree): -456.358695
Free energy at 298.15 K (Hartree): -456.406695
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -1780.038465066
Atomization energy at 298.15 K (kcal/mol): -1790.332122702
Atomization enthalpy at 298.15 K (kcal/mol): -1801.00103072
Atomization free energy at 298.15 K (kcal/mol): -1652.8474108381