Molecule SMILES: CC1CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.51952, 1.68349, 1.23808
Dipole moment mu (Debye): 3.9335
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 979.1746
Zero-point vibrational energy (Hartree): 0.143141
Internal energy at 0 K (Hartree): -401.051579
Internal energy at 298.15 K (Hartree): -401.04375
Enthalpy at 298.15 K (Hartree): -401.042806
Free energy at 298.15 K (Hartree): -401.083671
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1632.9309026871
Atomization energy at 298.15 K (kcal/mol): -1643.126668919
Atomization enthalpy at 298.15 K (kcal/mol): -1652.610212436
Atomization free energy at 298.15 K (kcal/mol): -1519.062492038