Molecule SMILES: O=C1CC2CCN12
Rotational constants A, B, C (GHz): 5.03828, 2.81338, 2.14977
Dipole moment mu (Debye): 3.6373
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 623.8832
Zero-point vibrational energy (Hartree): 0.114909
Internal energy at 0 K (Hartree): -324.565306
Internal energy at 298.15 K (Hartree): -324.559537
Enthalpy at 298.15 K (Hartree): -324.558593
Free energy at 298.15 K (Hartree): -324.594878
Heat capacity at 298.15 K (cal/mol K): 21.805
Atomization energy at 0 K (kcal/mol): -1368.6567423551
Atomization energy at 298.15 K (kcal/mol): -1377.479518895
Atomization enthalpy at 298.15 K (kcal/mol): -1385.184701906
Atomization free energy at 298.15 K (kcal/mol): -1275.961112875