Molecule SMILES: CCCNC(=N)C(=O)N
Rotational constants A, B, C (GHz): 4.12562, 0.69895, 0.61272
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1834.7686
Zero-point vibrational energy (Hartree): 0.170572
Internal energy at 0 K (Hartree): -436.513607
Internal energy at 298.15 K (Hartree): -436.503018
Enthalpy at 298.15 K (Hartree): -436.502074
Free energy at 298.15 K (Hartree): -436.550709
Heat capacity at 298.15 K (cal/mol K): 37.507
Atomization energy at 0 K (kcal/mol): -1857.791850238
Atomization energy at 298.15 K (kcal/mol): -1868.921349862
Atomization enthalpy at 298.15 K (kcal/mol): -1880.183253885
Atomization free energy at 298.15 K (kcal/mol): -1724.208989336