Molecule SMILES: NC12CC1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.69209, 1.64171, 1.1796
Dipole moment mu (Debye): 1.6259
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1012.1361
Zero-point vibrational energy (Hartree): 0.114518
Internal energy at 0 K (Hartree): -454.007395
Internal energy at 298.15 K (Hartree): -453.999806
Enthalpy at 298.15 K (Hartree): -453.998862
Free energy at 298.15 K (Hartree): -454.039334
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1553.095442653
Atomization energy at 298.15 K (kcal/mol): -1561.664705557
Atomization enthalpy at 298.15 K (kcal/mol): -1569.961629555
Atomization free energy at 298.15 K (kcal/mol): -1449.752240461