Molecule SMILES: O=C1NC2CCC12
Rotational constants A, B, C (GHz): 5.44722, 2.57433, 2.09719
Dipole moment mu (Debye): 3.725
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 635.9149
Zero-point vibrational energy (Hartree): 0.115405
Internal energy at 0 K (Hartree): -324.582824
Internal energy at 298.15 K (Hartree): -324.577036
Enthalpy at 298.15 K (Hartree): -324.576092
Free energy at 298.15 K (Hartree): -324.612389
Heat capacity at 298.15 K (cal/mol K): 22.089
Atomization energy at 0 K (kcal/mol): -1379.649445017
Atomization energy at 298.15 K (kcal/mol): -1388.460298886
Atomization enthalpy at 298.15 K (kcal/mol): -1396.165481897
Atomization free energy at 298.15 K (kcal/mol): -1286.949422974