Molecule SMILES: O=C1CCC2CN12
Rotational constants A, B, C (GHz): 4.54536, 3.03626, 2.10788
Dipole moment mu (Debye): 4.047
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 624.8298
Zero-point vibrational energy (Hartree): 0.115106
Internal energy at 0 K (Hartree): -324.585556
Internal energy at 298.15 K (Hartree): -324.579719
Enthalpy at 298.15 K (Hartree): -324.578775
Free energy at 298.15 K (Hartree): -324.615421
Heat capacity at 298.15 K (cal/mol K): 21.958
Atomization energy at 0 K (kcal/mol): -1381.363799605
Atomization energy at 298.15 K (kcal/mol): -1390.143905533
Atomization enthalpy at 298.15 K (kcal/mol): -1397.849088544
Atomization free energy at 298.15 K (kcal/mol): -1288.852030262