Molecule SMILES: O=C1NCCNC1C#N
Rotational constants A, B, C (GHz): 2.71552, 1.46763, 1.01295
Dipole moment mu (Debye): 7.0329
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1126.7484
Zero-point vibrational energy (Hartree): 0.127179
Internal energy at 0 K (Hartree): -434.10302
Internal energy at 298.15 K (Hartree): -434.095078
Enthalpy at 298.15 K (Hartree): -434.094134
Free energy at 298.15 K (Hartree): -434.13595
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1600.830052283
Atomization energy at 298.15 K (kcal/mol): -1610.066357254
Atomization enthalpy at 298.15 K (kcal/mol): -1618.956277257
Atomization free energy at 298.15 K (kcal/mol): -1491.371147377