Molecule SMILES: CC1C2CN(C=O)C12C
Rotational constants A, B, C (GHz): 2.24228, 1.42907, 1.22228
Dipole moment mu (Debye): 4.239
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1153.2366
Zero-point vibrational energy (Hartree): 0.169994
Internal energy at 0 K (Hartree): -403.145651
Internal energy at 298.15 K (Hartree): -403.136418
Enthalpy at 298.15 K (Hartree): -403.135474
Free energy at 298.15 K (Hartree): -403.179653
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1924.447111236
Atomization energy at 298.15 K (kcal/mol): -1936.4287680821
Atomization enthalpy at 298.15 K (kcal/mol): -1947.690672105
Atomization free energy at 298.15 K (kcal/mol): -1789.535186272