Molecule SMILES: CC12C(O)C1C1CN21
Rotational constants A, B, C (GHz): 2.66778, 2.53043, 1.75143
Dipole moment mu (Debye): 2.4368
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 817.5788
Zero-point vibrational energy (Hartree): 0.141365
Internal energy at 0 K (Hartree): -363.765725
Internal energy at 298.15 K (Hartree): -363.758285
Enthalpy at 298.15 K (Hartree): -363.757341
Free energy at 298.15 K (Hartree): -363.7968
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1590.230797764
Atomization energy at 298.15 K (kcal/mol): -1600.671292506
Atomization enthalpy at 298.15 K (kcal/mol): -1610.154836023
Atomization free energy at 298.15 K (kcal/mol): -1475.980234134