Molecule SMILES: C1CC12C(=O)CN=CO2
Rotational constants A, B, C (GHz): 2.65919, 1.80074, 1.18098
Dipole moment mu (Debye): 1.9069
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1013.0216
Zero-point vibrational energy (Hartree): 0.124397
Internal energy at 0 K (Hartree): -437.898277
Internal energy at 298.15 K (Hartree): -437.890505
Enthalpy at 298.15 K (Hartree): -437.889561
Free energy at 298.15 K (Hartree): -437.932385
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1633.227086935
Atomization energy at 298.15 K (kcal/mol): -1642.5706959451
Atomization enthalpy at 298.15 K (kcal/mol): -1651.460615948
Atomization free energy at 298.15 K (kcal/mol): -1524.867577797