Molecule SMILES: CC(=O)N1CC(N)C1=O
Rotational constants A, B, C (GHz): 3.0178, 1.21068, 0.91033
Dipole moment mu (Debye): 1.7474
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1256.5526
Zero-point vibrational energy (Hartree): 0.135269
Internal energy at 0 K (Hartree): -455.194631
Internal energy at 298.15 K (Hartree): -455.185179
Enthalpy at 298.15 K (Hartree): -455.184235
Free energy at 298.15 K (Hartree): -455.229888
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1670.2450978631
Atomization energy at 298.15 K (kcal/mol): -1679.4224169881
Atomization enthalpy at 298.15 K (kcal/mol): -1688.905332996
Atomization free energy at 298.15 K (kcal/mol): -1555.613008761