Molecule SMILES: NC12CC1N(C=O)C2=O
Rotational constants A, B, C (GHz): 3.31878, 1.31689, 1.0372
Dipole moment mu (Debye): 5.2048
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1113.4195
Zero-point vibrational energy (Hartree): 0.112156
Internal energy at 0 K (Hartree): -453.947134
Internal energy at 298.15 K (Hartree): -453.938902
Enthalpy at 298.15 K (Hartree): -453.937958
Free energy at 298.15 K (Hartree): -453.980197
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1515.281122804
Atomization energy at 298.15 K (kcal/mol): -1523.446897421
Atomization enthalpy at 298.15 K (kcal/mol): -1531.743821419
Atomization free energy at 298.15 K (kcal/mol): -1412.643240728