Molecule SMILES: CN1CCC(=C1)C(=O)N
Rotational constants A, B, C (GHz): 3.6796, 1.02574, 0.81901
Dipole moment mu (Debye): 4.2154
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1395.0064
Zero-point vibrational energy (Hartree): 0.160253
Internal energy at 0 K (Hartree): -419.253267
Internal energy at 298.15 K (Hartree): -419.244028
Enthalpy at 298.15 K (Hartree): -419.243083
Free energy at 298.15 K (Hartree): -419.287406
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -1843.372948436
Atomization energy at 298.15 K (kcal/mol): -1854.4616599751
Atomization enthalpy at 298.15 K (kcal/mol): -1865.129940484
Atomization free energy at 298.15 K (kcal/mol): -1714.924366172