Molecule SMILES: NC(=O)CC1NCC1=O
Rotational constants A, B, C (GHz): 3.48723, 0.97923, 0.80823
Dipole moment mu (Debye): 4.7418
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1361.2597
Zero-point vibrational energy (Hartree): 0.135794
Internal energy at 0 K (Hartree): -455.170675
Internal energy at 298.15 K (Hartree): -455.161784
Enthalpy at 298.15 K (Hartree): -455.16084
Free energy at 298.15 K (Hartree): -455.205395
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1655.212492259
Atomization energy at 298.15 K (kcal/mol): -1664.7418439331
Atomization enthalpy at 298.15 K (kcal/mol): -1674.224759941
Atomization free energy at 298.15 K (kcal/mol): -1540.2434308241