Molecule SMILES: O=CC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.18966, 1.22127, 1.11946
Dipole moment mu (Debye): 1.8427
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.1021
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 1120.4264
Zero-point vibrational energy (Hartree): 0.123235
Internal energy at 0 K (Hartree): -437.844678
Internal energy at 298.15 K (Hartree): -437.836566
Enthalpy at 298.15 K (Hartree): -437.835622
Free energy at 298.15 K (Hartree): -437.878335
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1599.5932320441
Atomization energy at 298.15 K (kcal/mol): -1608.7234879941
Atomization enthalpy at 298.15 K (kcal/mol): -1617.613407997
Atomization free energy at 298.15 K (kcal/mol): -1490.950716347