Molecule SMILES: NC(=O)C1(CC1)C1CN1
Rotational constants A, B, C (GHz): 2.58834, 1.4389, 1.0468
Dipole moment mu (Debye): 2.532
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1160.2819
Zero-point vibrational energy (Hartree): 0.159904
Internal energy at 0 K (Hartree): -419.200081
Internal energy at 298.15 K (Hartree): -419.191154
Enthalpy at 298.15 K (Hartree): -419.19021
Free energy at 298.15 K (Hartree): -419.233964
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1809.9982547621
Atomization energy at 298.15 K (kcal/mol): -1821.282749109
Atomization enthalpy at 298.15 K (kcal/mol): -1831.951657127
Atomization free energy at 298.15 K (kcal/mol): -1681.389030194