Molecule SMILES: CC1NC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.86783, 1.29231, 1.18027
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1044.018
Zero-point vibrational energy (Hartree): 0.140678
Internal energy at 0 K (Hartree): -363.846816
Internal energy at 298.15 K (Hartree): -363.83895
Enthalpy at 298.15 K (Hartree): -363.838006
Free energy at 298.15 K (Hartree): -363.879323
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1641.116130083
Atomization energy at 298.15 K (kcal/mol): -1651.2893059911
Atomization enthalpy at 298.15 K (kcal/mol): -1660.772849508
Atomization free energy at 298.15 K (kcal/mol): -1527.764159341