Molecule SMILES: CN1C2C1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.23102, 1.74152, 1.26394
Dipole moment mu (Debye): 1.3558
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1016.6107
Zero-point vibrational energy (Hartree): 0.12327
Internal energy at 0 K (Hartree): -437.892405
Internal energy at 298.15 K (Hartree): -437.884385
Enthalpy at 298.15 K (Hartree): -437.883441
Free energy at 298.15 K (Hartree): -437.925312
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1629.542354087
Atomization energy at 298.15 K (kcal/mol): -1638.730340865
Atomization enthalpy at 298.15 K (kcal/mol): -1647.620260868
Atomization free energy at 298.15 K (kcal/mol): -1520.42920664