Molecule SMILES: CC(O)C1(C)CC2CN12
Rotational constants A, B, C (GHz): 2.59739, 1.34425, 1.25302
Dipole moment mu (Debye): 2.6821
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1157.8149
Zero-point vibrational energy (Hartree): 0.192806
Internal energy at 0 K (Hartree): -404.301259
Internal energy at 298.15 K (Hartree): -404.291768
Enthalpy at 298.15 K (Hartree): -404.290823
Free energy at 298.15 K (Hartree): -404.33488
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -2021.7499117941
Atomization energy at 298.15 K (kcal/mol): -2035.346776806
Atomization enthalpy at 298.15 K (kcal/mol): -2047.79404533
Atomization free energy at 298.15 K (kcal/mol): -1873.227944129