Molecule SMILES: O=C1NCCCC2CN12
Rotational constants A, B, C (GHz): 2.36424, 1.88288, 1.23888
Dipole moment mu (Debye): 4.1873
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1036.3687
Zero-point vibrational energy (Hartree): 0.162787
Internal energy at 0 K (Hartree): -419.23222
Internal energy at 298.15 K (Hartree): -419.224533
Enthalpy at 298.15 K (Hartree): -419.223589
Free energy at 298.15 K (Hartree): -419.264189
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1830.165766513
Atomization energy at 298.15 K (kcal/mol): -1842.2283720201
Atomization enthalpy at 298.15 K (kcal/mol): -1852.897280038
Atomization free energy at 298.15 K (kcal/mol): -1700.355489719