Molecule SMILES: CC(=O)N1CC2(C1)CN2
Rotational constants A, B, C (GHz): 4.39991, 0.93832, 0.83366
Dipole moment mu (Debye): 4.5671
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1398.0892
Zero-point vibrational energy (Hartree): 0.158562
Internal energy at 0 K (Hartree): -419.193584
Internal energy at 298.15 K (Hartree): -419.18434
Enthalpy at 298.15 K (Hartree): -419.183395
Free energy at 298.15 K (Hartree): -419.228862
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1805.921328789
Atomization energy at 298.15 K (kcal/mol): -1817.006902783
Atomization enthalpy at 298.15 K (kcal/mol): -1827.675183292
Atomization free energy at 298.15 K (kcal/mol): -1678.187479276