Molecule SMILES: O=C1NCCC2CCN12
Rotational constants A, B, C (GHz): 2.33675, 1.95296, 1.15175
Dipole moment mu (Debye): 4.3993
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1064.4782
Zero-point vibrational energy (Hartree): 0.163211
Internal energy at 0 K (Hartree): -419.246993
Internal energy at 298.15 K (Hartree): -419.23927
Enthalpy at 298.15 K (Hartree): -419.238326
Free energy at 298.15 K (Hartree): -419.279363
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1839.43595697
Atomization energy at 298.15 K (kcal/mol): -1851.475972153
Atomization enthalpy at 298.15 K (kcal/mol): -1862.144880171
Atomization free energy at 298.15 K (kcal/mol): -1709.877311285