Molecule SMILES: CCN1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.08334, 1.81091, 1.05523
Dipole moment mu (Debye): 1.8687
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1125.9362
Zero-point vibrational energy (Hartree): 0.13697
Internal energy at 0 K (Hartree): -455.242262
Internal energy at 298.15 K (Hartree): -455.233433
Enthalpy at 298.15 K (Hartree): -455.232489
Free energy at 298.15 K (Hartree): -455.276856
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1700.133979042
Atomization energy at 298.15 K (kcal/mol): -1709.702236274
Atomization enthalpy at 298.15 K (kcal/mol): -1719.185152282
Atomization free energy at 298.15 K (kcal/mol): -1585.085851473