Molecule SMILES: CC(=O)C12CC(N1)C=C2
Rotational constants A, B, C (GHz): 3.28246, 1.37107, 1.25768
Dipole moment mu (Debye): 1.766
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1063.2209
Zero-point vibrational energy (Hartree): 0.147274
Internal energy at 0 K (Hartree): -401.90941
Internal energy at 298.15 K (Hartree): -401.901273
Enthalpy at 298.15 K (Hartree): -401.900329
Free energy at 298.15 K (Hartree): -401.943059
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1776.546377481
Atomization energy at 298.15 K (kcal/mol): -1787.438678703
Atomization enthalpy at 298.15 K (kcal/mol): -1797.514590716
Atomization free energy at 298.15 K (kcal/mol): -1654.783903612