Molecule SMILES: N=COCC1NCC1=O
Rotational constants A, B, C (GHz): 4.08786, 0.8626, 0.74608
Dipole moment mu (Debye): 2.872
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1463.9032
Zero-point vibrational energy (Hartree): 0.135075
Internal energy at 0 K (Hartree): -455.124153
Internal energy at 298.15 K (Hartree): -455.115172
Enthalpy at 298.15 K (Hartree): -455.114228
Free energy at 298.15 K (Hartree): -455.159391
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1626.019518561
Atomization energy at 298.15 K (kcal/mol): -1635.492394425
Atomization enthalpy at 298.15 K (kcal/mol): -1644.975310433
Atomization free energy at 298.15 K (kcal/mol): -1511.375506788