Molecule SMILES: O=CC1CC2CN12
Rotational constants A, B, C (GHz): 5.4522, 2.29105, 2.09253
Dipole moment mu (Debye): 1.5593
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 653.8441
Zero-point vibrational energy (Hartree): 0.113436
Internal energy at 0 K (Hartree): -324.530742
Internal energy at 298.15 K (Hartree): -324.524486
Enthalpy at 298.15 K (Hartree): -324.523542
Free energy at 298.15 K (Hartree): -324.561248
Heat capacity at 298.15 K (cal/mol K): 22.707
Atomization energy at 0 K (kcal/mol): -1346.967521279
Atomization energy at 298.15 K (kcal/mol): -1355.484700936
Atomization enthalpy at 298.15 K (kcal/mol): -1363.189883947
Atomization free energy at 298.15 K (kcal/mol): -1254.857985205