Molecule SMILES: O=C1CNCCC11CN1
Rotational constants A, B, C (GHz): 2.52287, 1.65288, 1.13653
Dipole moment mu (Debye): 1.9478
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1091.7514
Zero-point vibrational energy (Hartree): 0.162135
Internal energy at 0 K (Hartree): -419.203332
Internal energy at 298.15 K (Hartree): -419.195437
Enthalpy at 298.15 K (Hartree): -419.194493
Free energy at 298.15 K (Hartree): -419.235793
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1812.038286521
Atomization energy at 298.15 K (kcal/mol): -1823.9703701561
Atomization enthalpy at 298.15 K (kcal/mol): -1834.639278174
Atomization free energy at 298.15 K (kcal/mol): -1682.536744155