Molecule SMILES: CC(=N)N1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.60534, 1.63171, 1.09228
Dipole moment mu (Debye): 1.2306
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1098.238
Zero-point vibrational energy (Hartree): 0.135797
Internal energy at 0 K (Hartree): -418.013553
Internal energy at 298.15 K (Hartree): -418.00514
Enthalpy at 298.15 K (Hartree): -418.004196
Free energy at 298.15 K (Hartree): -418.047226
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1693.292875924
Atomization energy at 298.15 K (kcal/mol): -1703.122804409
Atomization enthalpy at 298.15 K (kcal/mol): -1712.605720417
Atomization free energy at 298.15 K (kcal/mol): -1577.922836238