Molecule SMILES: CCCN(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.51721, 1.07166, 0.8067
Dipole moment mu (Debye): 0.6137
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1457.854
Zero-point vibrational energy (Hartree): 0.170994
Internal energy at 0 K (Hartree): -436.512864
Internal energy at 298.15 K (Hartree): -436.502895
Enthalpy at 298.15 K (Hartree): -436.501951
Free energy at 298.15 K (Hartree): -436.54829
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1857.325611051
Atomization energy at 298.15 K (kcal/mol): -1868.8441662551
Atomization enthalpy at 298.15 K (kcal/mol): -1880.106070278
Atomization free energy at 298.15 K (kcal/mol): -1722.691045065