Molecule SMILES: CC12C(OC1=O)C1CN21
Rotational constants A, B, C (GHz): 2.49079, 1.88334, 1.54911
Dipole moment mu (Debye): 3.3379
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 917.3317
Zero-point vibrational energy (Hartree): 0.124169
Internal energy at 0 K (Hartree): -437.850216
Internal energy at 298.15 K (Hartree): -437.842852
Enthalpy at 298.15 K (Hartree): -437.841908
Free energy at 298.15 K (Hartree): -437.881809
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1603.0683768861
Atomization energy at 298.15 K (kcal/mol): -1612.668009568
Atomization enthalpy at 298.15 K (kcal/mol): -1621.557929571
Atomization free energy at 298.15 K (kcal/mol): -1493.130682613