Molecule SMILES: C1CC12C(=O)OC=N2
Rotational constants A, B, C (GHz): 3.37116, 2.48116, 1.60873
Dipole moment mu (Debye): 2.0177
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 759.7147
Zero-point vibrational energy (Hartree): 0.09668
Internal energy at 0 K (Hartree): -398.63778
Internal energy at 298.15 K (Hartree): -398.631548
Enthalpy at 298.15 K (Hartree): -398.630604
Free energy at 298.15 K (Hartree): -398.668162
Heat capacity at 298.15 K (cal/mol K): 23.52
Atomization energy at 0 K (kcal/mol): -1373.9535458241
Atomization energy at 298.15 K (kcal/mol): -1381.597232953
Atomization enthalpy at 298.15 K (kcal/mol): -1388.70879245
Atomization free energy at 298.15 K (kcal/mol): -1285.754018329