Molecule SMILES: C1C(=O)CC12CN=CO2
Rotational constants A, B, C (GHz): 4.84138, 1.07113, 1.03131
Dipole moment mu (Debye): 1.2048
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1147.0386
Zero-point vibrational energy (Hartree): 0.123992
Internal energy at 0 K (Hartree): -437.906176
Internal energy at 298.15 K (Hartree): -437.898627
Enthalpy at 298.15 K (Hartree): -437.897683
Free energy at 298.15 K (Hartree): -437.939231
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1638.1837805261
Atomization energy at 298.15 K (kcal/mol): -1647.6673240431
Atomization enthalpy at 298.15 K (kcal/mol): -1656.557244046
Atomization free energy at 298.15 K (kcal/mol): -1529.163504411