Molecule SMILES: CC1(C)C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.11063, 1.47342, 1.19307
Dipole moment mu (Debye): 2.4565
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1129.142
Zero-point vibrational energy (Hartree): 0.144413
Internal energy at 0 K (Hartree): -439.079416
Internal energy at 298.15 K (Hartree): -439.06937
Enthalpy at 298.15 K (Hartree): -439.068426
Free energy at 298.15 K (Hartree): -439.113688
Heat capacity at 298.15 K (cal/mol K): 36.854
Atomization energy at 0 K (kcal/mol): -1746.5508197721
Atomization energy at 298.15 K (kcal/mol): -1756.244578804
Atomization enthalpy at 298.15 K (kcal/mol): -1766.320490817
Atomization free energy at 298.15 K (kcal/mol): -1624.9232603381