Molecule SMILES: CC1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.67941, 1.66505, 1.31664
Dipole moment mu (Debye): 4.0328
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 965.7311
Zero-point vibrational energy (Hartree): 0.141584
Internal energy at 0 K (Hartree): -363.843889
Internal energy at 298.15 K (Hartree): -363.835964
Enthalpy at 298.15 K (Hartree): -363.83502
Free energy at 298.15 K (Hartree): -363.876418
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1639.27941124
Atomization energy at 298.15 K (kcal/mol): -1649.415564117
Atomization enthalpy at 298.15 K (kcal/mol): -1658.899107634
Atomization free energy at 298.15 K (kcal/mol): -1525.9412456961