Molecule SMILES: CC1=CC(=O)C2(CN2)C1
Rotational constants A, B, C (GHz): 3.02422, 1.36154, 1.01958
Dipole moment mu (Debye): 3.6009
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1182.2831
Zero-point vibrational energy (Hartree): 0.148252
Internal energy at 0 K (Hartree): -401.973593
Internal energy at 298.15 K (Hartree): -401.965355
Enthalpy at 298.15 K (Hartree): -401.964411
Free energy at 298.15 K (Hartree): -402.006437
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1816.8217876281
Atomization energy at 298.15 K (kcal/mol): -1827.650710441
Atomization enthalpy at 298.15 K (kcal/mol): -1837.726622454
Atomization free energy at 298.15 K (kcal/mol): -1694.554169014