Molecule SMILES: N=C1NCCCC(=O)N1
Rotational constants A, B, C (GHz): 2.18974, 1.65528, 0.97792
Dipole moment mu (Debye): 3.0575
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1177.2949
Zero-point vibrational energy (Hartree): 0.151268
Internal energy at 0 K (Hartree): -435.317493
Internal energy at 298.15 K (Hartree): -435.309295
Enthalpy at 298.15 K (Hartree): -435.308351
Free energy at 298.15 K (Hartree): -435.351027
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1735.071170126
Atomization energy at 298.15 K (kcal/mol): -1745.9239382811
Atomization enthalpy at 298.15 K (kcal/mol): -1755.999850294
Atomization free energy at 298.15 K (kcal/mol): -1612.620318884