Molecule SMILES: O=C1NCC1NCC#N
Rotational constants A, B, C (GHz): 3.79404, 0.87826, 0.76308
Dipole moment mu (Debye): 5.8331
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1427.9965
Zero-point vibrational energy (Hartree): 0.125061
Internal energy at 0 K (Hartree): -434.078748
Internal energy at 298.15 K (Hartree): -434.070016
Enthalpy at 298.15 K (Hartree): -434.069072
Free energy at 298.15 K (Hartree): -434.113222
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1585.599153835
Atomization energy at 298.15 K (kcal/mol): -1594.339726696
Atomization enthalpy at 298.15 K (kcal/mol): -1603.229646699
Atomization free energy at 298.15 K (kcal/mol): -1477.109122825