Molecule SMILES: CN=C1C(=O)CCCN1
Rotational constants A, B, C (GHz): 2.43861, 1.479, 0.95678
Dipole moment mu (Debye): 5.4332
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1238.6626
Zero-point vibrational energy (Hartree): 0.160045
Internal energy at 0 K (Hartree): -419.234899
Internal energy at 298.15 K (Hartree): -419.226003
Enthalpy at 298.15 K (Hartree): -419.225059
Free energy at 298.15 K (Hartree): -419.268921
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1831.846863124
Atomization energy at 298.15 K (kcal/mol): -1843.15081025
Atomization enthalpy at 298.15 K (kcal/mol): -1853.819718268
Atomization free energy at 298.15 K (kcal/mol): -1703.324862307