Molecule SMILES: O=CC12NCC1N1CC21
Rotational constants A, B, C (GHz): 3.20477, 1.54115, 1.29965
Dipole moment mu (Debye): 1.0009
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 991.0424
Zero-point vibrational energy (Hartree): 0.136806
Internal energy at 0 K (Hartree): -417.924163
Internal energy at 298.15 K (Hartree): -417.916897
Enthalpy at 298.15 K (Hartree): -417.915953
Free energy at 298.15 K (Hartree): -417.955776
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1637.1998464141
Atomization energy at 298.15 K (kcal/mol): -1647.7495277221
Atomization enthalpy at 298.15 K (kcal/mol): -1657.23244373
Atomization free energy at 298.15 K (kcal/mol): -1520.5371381881