Molecule SMILES: CCCN(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.37011, 1.0849, 0.79466
Dipole moment mu (Debye): 5.2175
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1472.5621
Zero-point vibrational energy (Hartree): 0.170314
Internal energy at 0 K (Hartree): -436.500594
Internal energy at 298.15 K (Hartree): -436.490241
Enthalpy at 298.15 K (Hartree): -436.489297
Free energy at 298.15 K (Hartree): -436.536778
Heat capacity at 298.15 K (cal/mol K): 36.821
Atomization energy at 0 K (kcal/mol): -1849.626075621
Atomization energy at 298.15 K (kcal/mol): -1860.9036673691
Atomization enthalpy at 298.15 K (kcal/mol): -1872.165571392
Atomization free energy at 298.15 K (kcal/mol): -1715.467161457