Molecule SMILES: O=C1NCCN2CC12
Rotational constants A, B, C (GHz): 3.17321, 2.37484, 1.50331
Dipole moment mu (Debye): 3.35
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 826.3023
Zero-point vibrational energy (Hartree): 0.133505
Internal energy at 0 K (Hartree): -379.928775
Internal energy at 298.15 K (Hartree): -379.922064
Enthalpy at 298.15 K (Hartree): -379.92112
Free energy at 298.15 K (Hartree): -379.959818
Heat capacity at 298.15 K (cal/mol K): 25.795
Atomization energy at 0 K (kcal/mol): -1543.94196887
Atomization energy at 298.15 K (kcal/mol): -1553.95073742
Atomization enthalpy at 298.15 K (kcal/mol): -1562.841284932
Atomization free energy at 298.15 K (kcal/mol): -1436.048698919