Molecule SMILES: CCCNC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.06422, 0.72489, 0.64764
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1772.5948
Zero-point vibrational energy (Hartree): 0.170818
Internal energy at 0 K (Hartree): -436.522447
Internal energy at 298.15 K (Hartree): -436.511946
Enthalpy at 298.15 K (Hartree): -436.511002
Free energy at 298.15 K (Hartree): -436.559479
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1863.339029798
Atomization energy at 298.15 K (kcal/mol): -1874.5237502141
Atomization enthalpy at 298.15 K (kcal/mol): -1885.785654237
Atomization free energy at 298.15 K (kcal/mol): -1729.712243266