Molecule SMILES: C1CC12CN=C(O2)C=O
Rotational constants A, B, C (GHz): 4.7171, 1.03424, 0.91584
Dipole moment mu (Debye): 4.1702
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1250.6916
Zero-point vibrational energy (Hartree): 0.12344
Internal energy at 0 K (Hartree): -437.885232
Internal energy at 298.15 K (Hartree): -437.877237
Enthalpy at 298.15 K (Hartree): -437.876293
Free energy at 298.15 K (Hartree): -437.918553
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1625.04123203
Atomization energy at 298.15 K (kcal/mol): -1634.244906533
Atomization enthalpy at 298.15 K (kcal/mol): -1643.134826536
Atomization free energy at 298.15 K (kcal/mol): -1516.187873309