Molecule SMILES: CC1C(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.94237, 2.02607, 1.5341
Dipole moment mu (Debye): 4.1132
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 892.3261
Zero-point vibrational energy (Hartree): 0.141065
Internal energy at 0 K (Hartree): -363.855516
Internal energy at 298.15 K (Hartree): -363.847526
Enthalpy at 298.15 K (Hartree): -363.846582
Free energy at 298.15 K (Hartree): -363.887554
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1646.5754583831
Atomization energy at 298.15 K (kcal/mol): -1656.670823175
Atomization enthalpy at 298.15 K (kcal/mol): -1666.154366692
Atomization free energy at 298.15 K (kcal/mol): -1532.9291859201