Molecule SMILES: N=COC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 5.27116, 0.90021, 0.84454
Dipole moment mu (Debye): 3.6807
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1332.8444
Zero-point vibrational energy (Hartree): 0.122855
Internal energy at 0 K (Hartree): -437.863435
Internal energy at 298.15 K (Hartree): -437.855207
Enthalpy at 298.15 K (Hartree): -437.854263
Free energy at 298.15 K (Hartree): -437.897187
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1611.363418357
Atomization energy at 298.15 K (kcal/mol): -1620.420883263
Atomization enthalpy at 298.15 K (kcal/mol): -1629.310803266
Atomization free energy at 298.15 K (kcal/mol): -1502.780516015