Molecule SMILES: CNC(=O)C1NCC1=O
Rotational constants A, B, C (GHz): 2.8451, 1.23369, 0.90306
Dipole moment mu (Debye): 2.4177
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1270.3321
Zero-point vibrational energy (Hartree): 0.135197
Internal energy at 0 K (Hartree): -455.162684
Internal energy at 298.15 K (Hartree): -455.153473
Enthalpy at 298.15 K (Hartree): -455.152529
Free energy at 298.15 K (Hartree): -455.197616
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1650.19806784
Atomization energy at 298.15 K (kcal/mol): -1659.526616634
Atomization enthalpy at 298.15 K (kcal/mol): -1669.009532642
Atomization free energy at 298.15 K (kcal/mol): -1535.362038313