Molecule SMILES: O=C1NCCCN2CC12
Rotational constants A, B, C (GHz): 2.23509, 1.93147, 1.21592
Dipole moment mu (Debye): 3.0844
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1046.1516
Zero-point vibrational energy (Hartree): 0.162407
Internal energy at 0 K (Hartree): -419.214751
Internal energy at 298.15 K (Hartree): -419.207031
Enthalpy at 298.15 K (Hartree): -419.206087
Free energy at 298.15 K (Hartree): -419.246879
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1819.203811792
Atomization energy at 298.15 K (kcal/mol): -1831.245709502
Atomization enthalpy at 298.15 K (kcal/mol): -1841.91461752
Atomization free energy at 298.15 K (kcal/mol): -1689.493308929