Molecule SMILES: CC12CN1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.68717, 1.6243, 1.17179
Dipole moment mu (Debye): 2.0371
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1038.2305
Zero-point vibrational energy (Hartree): 0.122912
Internal energy at 0 K (Hartree): -437.915201
Internal energy at 298.15 K (Hartree): -437.907052
Enthalpy at 298.15 K (Hartree): -437.906108
Free energy at 298.15 K (Hartree): -437.948292
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1643.8470492511
Atomization energy at 298.15 K (kcal/mol): -1652.9540873681
Atomization enthalpy at 298.15 K (kcal/mol): -1661.844007371
Atomization free energy at 298.15 K (kcal/mol): -1534.84936346