Molecule SMILES: CC1N2C(CO)C2C1=O
Rotational constants A, B, C (GHz): 2.38849, 1.39028, 1.21748
Dipole moment mu (Debye): 2.4901
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1108.9337
Zero-point vibrational energy (Hartree): 0.146367
Internal energy at 0 K (Hartree): -439.043469
Internal energy at 298.15 K (Hartree): -439.034561
Enthalpy at 298.15 K (Hartree): -439.033617
Free energy at 298.15 K (Hartree): -439.07707
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1723.9937537491
Atomization energy at 298.15 K (kcal/mol): -1734.401618023
Atomization enthalpy at 298.15 K (kcal/mol): -1744.477530036
Atomization free energy at 298.15 K (kcal/mol): -1601.945135776