Molecule SMILES: CC1C2N1CC2=O
Rotational constants A, B, C (GHz): 4.82608, 2.35674, 2.17684
Dipole moment mu (Debye): 2.4413
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 658.3311
Zero-point vibrational energy (Hartree): 0.113219
Internal energy at 0 K (Hartree): -324.546164
Internal energy at 298.15 K (Hartree): -324.539845
Enthalpy at 298.15 K (Hartree): -324.538901
Free energy at 298.15 K (Hartree): -324.576233
Heat capacity at 298.15 K (cal/mol K): 23.629
Atomization energy at 0 K (kcal/mol): -1356.644965077
Atomization energy at 298.15 K (kcal/mol): -1365.122611667
Atomization enthalpy at 298.15 K (kcal/mol): -1372.827794678
Atomization free energy at 298.15 K (kcal/mol): -1264.26120757