Molecule SMILES: O=C1CN(CC2CN2)C1
Rotational constants A, B, C (GHz): 5.86117, 0.74781, 0.71575
Dipole moment mu (Debye): 3.0041
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1570.163
Zero-point vibrational energy (Hartree): 0.158709
Internal energy at 0 K (Hartree): -419.159362
Internal energy at 298.15 K (Hartree): -419.150664
Enthalpy at 298.15 K (Hartree): -419.14972
Free energy at 298.15 K (Hartree): -419.193903
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1784.446715791
Atomization energy at 298.15 K (kcal/mol): -1795.874909699
Atomization enthalpy at 298.15 K (kcal/mol): -1806.543817717
Atomization free energy at 298.15 K (kcal/mol): -1656.250392145