Molecule SMILES: O=C1CNC2CCC2N1
Rotational constants A, B, C (GHz): 3.49877, 1.35232, 1.07756
Dipole moment mu (Debye): 3.9805
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1126.5631
Zero-point vibrational energy (Hartree): 0.162961
Internal energy at 0 K (Hartree): -419.230299
Internal energy at 298.15 K (Hartree): -419.222733
Enthalpy at 298.15 K (Hartree): -419.221789
Free energy at 298.15 K (Hartree): -419.262419
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1828.960321724
Atomization energy at 298.15 K (kcal/mol): -1841.0988558201
Atomization enthalpy at 298.15 K (kcal/mol): -1851.767763838
Atomization free energy at 298.15 K (kcal/mol): -1699.2447987891