Molecule SMILES: CC1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.70001, 1.88386, 1.42981
Dipole moment mu (Debye): 4.1686
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 891.2658
Zero-point vibrational energy (Hartree): 0.143081
Internal energy at 0 K (Hartree): -363.875586
Internal energy at 298.15 K (Hartree): -363.868399
Enthalpy at 298.15 K (Hartree): -363.867455
Free energy at 298.15 K (Hartree): -363.907011
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1659.1695640131
Atomization energy at 298.15 K (kcal/mol): -1669.7688185321
Atomization enthalpy at 298.15 K (kcal/mol): -1679.252362049
Atomization free energy at 298.15 K (kcal/mol): -1545.1386285331