Molecule SMILES: C1CC2(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.85594, 1.30087, 1.29138
Dipole moment mu (Debye): 3.8865
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 988.4671
Zero-point vibrational energy (Hartree): 0.142932
Internal energy at 0 K (Hartree): -363.879177
Internal energy at 298.15 K (Hartree): -363.871924
Enthalpy at 298.15 K (Hartree): -363.870979
Free energy at 298.15 K (Hartree): -363.910848
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1661.4229488321
Atomization energy at 298.15 K (kcal/mol): -1671.9807877571
Atomization enthalpy at 298.15 K (kcal/mol): -1681.463703765
Atomization free energy at 298.15 K (kcal/mol): -1547.5463805661