Molecule SMILES: O=C1NCC(CC#N)N1
Rotational constants A, B, C (GHz): 3.12439, 1.13546, 0.91696
Dipole moment mu (Debye): 5.6051
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1229.4863
Zero-point vibrational energy (Hartree): 0.126873
Internal energy at 0 K (Hartree): -434.13306
Internal energy at 298.15 K (Hartree): -434.12497
Enthalpy at 298.15 K (Hartree): -434.124026
Free energy at 298.15 K (Hartree): -434.166384
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1619.680422643
Atomization energy at 298.15 K (kcal/mol): -1628.8238562821
Atomization enthalpy at 298.15 K (kcal/mol): -1637.713776285
Atomization free energy at 298.15 K (kcal/mol): -1510.468756283