Molecule SMILES: O=C1CNCCN2CC12
Rotational constants A, B, C (GHz): 2.15535, 1.95649, 1.19794
Dipole moment mu (Debye): 2.345
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1056.6974
Zero-point vibrational energy (Hartree): 0.161334
Internal energy at 0 K (Hartree): -419.178695
Internal energy at 298.15 K (Hartree): -419.170796
Enthalpy at 298.15 K (Hartree): -419.169852
Free energy at 298.15 K (Hartree): -419.21121
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1796.578347288
Atomization energy at 298.15 K (kcal/mol): -1808.507920887
Atomization enthalpy at 298.15 K (kcal/mol): -1819.176828905
Atomization free energy at 298.15 K (kcal/mol): -1667.110690408