Molecule SMILES: O=CC1CN2CC12
Rotational constants A, B, C (GHz): 5.50326, 2.2117, 2.1037
Dipole moment mu (Debye): 2.0513
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 657.8202
Zero-point vibrational energy (Hartree): 0.113629
Internal energy at 0 K (Hartree): -324.531139
Internal energy at 298.15 K (Hartree): -324.524923
Enthalpy at 298.15 K (Hartree): -324.523979
Free energy at 298.15 K (Hartree): -324.561569
Heat capacity at 298.15 K (cal/mol K): 22.567
Atomization energy at 0 K (kcal/mol): -1347.216642352
Atomization energy at 298.15 K (kcal/mol): -1355.758922369
Atomization enthalpy at 298.15 K (kcal/mol): -1363.46410538
Atomization free energy at 298.15 K (kcal/mol): -1255.059415594