Molecule SMILES: NC(=O)C12CN1C(=O)C2
Rotational constants A, B, C (GHz): 3.64298, 1.18943, 1.07636
Dipole moment mu (Debye): 2.1909
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1107.872
Zero-point vibrational energy (Hartree): 0.11238
Internal energy at 0 K (Hartree): -453.958666
Internal energy at 298.15 K (Hartree): -453.950648
Enthalpy at 298.15 K (Hartree): -453.949704
Free energy at 298.15 K (Hartree): -453.991684
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1522.517556592
Atomization energy at 298.15 K (kcal/mol): -1530.817618135
Atomization enthalpy at 298.15 K (kcal/mol): -1539.114542133
Atomization free energy at 298.15 K (kcal/mol): -1419.8514366111