Molecule SMILES: C1C(=O)CNCC1=O
Rotational constants A, B, C (GHz): 3.13721, 1.9309, 1.30535
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 899.1002
Zero-point vibrational energy (Hartree): 0.119058
Internal energy at 0 K (Hartree): -399.831201
Internal energy at 298.15 K (Hartree): -399.823942
Enthalpy at 298.15 K (Hartree): -399.822998
Free energy at 298.15 K (Hartree): -399.863452
Heat capacity at 298.15 K (cal/mol K): 26.848
Atomization energy at 0 K (kcal/mol): -1494.9843441991
Atomization energy at 298.15 K (kcal/mol): -1503.760685073
Atomization enthalpy at 298.15 K (kcal/mol): -1512.05823658
Atomization free energy at 298.15 K (kcal/mol): -1394.586669253