Molecule SMILES: CC1CC(C#N)C(=O)O1
Rotational constants A, B, C (GHz): 2.03205, 1.70532, 1.20862
Dipole moment mu (Debye): 5.2895
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1065.458
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -437.949037
Internal energy at 298.15 K (Hartree): -437.940828
Enthalpy at 298.15 K (Hartree): -437.939884
Free energy at 298.15 K (Hartree): -437.982288
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1665.079443775
Atomization energy at 298.15 K (kcal/mol): -1674.1488313521
Atomization enthalpy at 298.15 K (kcal/mol): -1683.0387513551
Atomization free energy at 298.15 K (kcal/mol): -1556.182159424