Molecule SMILES: NC(=O)C1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.25148, 1.24625, 1.03198
Dipole moment mu (Debye): 6.9981
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1137.4435
Zero-point vibrational energy (Hartree): 0.126425
Internal energy at 0 K (Hartree): -471.284681
Internal energy at 298.15 K (Hartree): -471.276166
Enthalpy at 298.15 K (Hartree): -471.275222
Free energy at 298.15 K (Hartree): -471.318508
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1578.148111969
Atomization energy at 298.15 K (kcal/mol): -1587.024226774
Atomization enthalpy at 298.15 K (kcal/mol): -1595.914146777
Atomization free energy at 298.15 K (kcal/mol): -1468.996058964