Molecule SMILES: CC(O)C1C2CN2C1=O
Rotational constants A, B, C (GHz): 2.66506, 1.42373, 1.22189
Dipole moment mu (Debye): 3.0174
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1091.1826
Zero-point vibrational energy (Hartree): 0.146787
Internal energy at 0 K (Hartree): -439.063191
Internal energy at 298.15 K (Hartree): -439.054574
Enthalpy at 298.15 K (Hartree): -439.05363
Free energy at 298.15 K (Hartree): -439.096668
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1736.3694862471
Atomization energy at 298.15 K (kcal/mol): -1746.95995564
Atomization enthalpy at 298.15 K (kcal/mol): -1757.035867653
Atomization free energy at 298.15 K (kcal/mol): -1614.2430571581