Molecule SMILES: O=C1CN2CC11NCC21
Rotational constants A, B, C (GHz): 2.42739, 2.16166, 1.56716
Dipole moment mu (Debye): 3.0285
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 891.9817
Zero-point vibrational energy (Hartree): 0.137507
Internal energy at 0 K (Hartree): -417.869906
Internal energy at 298.15 K (Hartree): -417.863127
Enthalpy at 298.15 K (Hartree): -417.862183
Free energy at 298.15 K (Hartree): -417.900757
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1603.1530906011
Atomization energy at 298.15 K (kcal/mol): -1614.0083687921
Atomization enthalpy at 298.15 K (kcal/mol): -1623.4912848
Atomization free energy at 298.15 K (kcal/mol): -1486.0122205171