Molecule SMILES: NC(=O)CC1CN1C=O
Rotational constants A, B, C (GHz): 3.6844, 0.88109, 0.75797
Dipole moment mu (Debye): 6.0732
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1458.3635
Zero-point vibrational energy (Hartree): 0.13443
Internal energy at 0 K (Hartree): -455.172788
Internal energy at 298.15 K (Hartree): -455.163161
Enthalpy at 298.15 K (Hartree): -455.162216
Free energy at 298.15 K (Hartree): -455.20908
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1656.5384187761
Atomization energy at 298.15 K (kcal/mol): -1665.605923826
Atomization enthalpy at 298.15 K (kcal/mol): -1675.088212325
Atomization free energy at 298.15 K (kcal/mol): -1542.555801489