Molecule SMILES: CN1C2CC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.70689, 1.59907, 1.29002
Dipole moment mu (Debye): 4.0731
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1046.1365
Zero-point vibrational energy (Hartree): 0.16187
Internal energy at 0 K (Hartree): -419.21465
Internal energy at 298.15 K (Hartree): -419.206895
Enthalpy at 298.15 K (Hartree): -419.205951
Free energy at 298.15 K (Hartree): -419.246591
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1819.140433383
Atomization energy at 298.15 K (kcal/mol): -1831.160368278
Atomization enthalpy at 298.15 K (kcal/mol): -1841.829276296
Atomization free energy at 298.15 K (kcal/mol): -1689.3125863371