Molecule SMILES: CN1CC2C(NC=O)C12
Rotational constants A, B, C (GHz): 2.73674, 1.35905, 1.13039
Dipole moment mu (Debye): 3.5325
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1138.5155
Zero-point vibrational energy (Hartree): 0.159218
Internal energy at 0 K (Hartree): -419.174085
Internal energy at 298.15 K (Hartree): -419.165208
Enthalpy at 298.15 K (Hartree): -419.164264
Free energy at 298.15 K (Hartree): -419.209072
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1793.685530798
Atomization energy at 298.15 K (kcal/mol): -1805.001400595
Atomization enthalpy at 298.15 K (kcal/mol): -1815.670308613
Atomization free energy at 298.15 K (kcal/mol): -1665.769076166