Molecule SMILES: CC1CC(O)C(O1)C#N
Rotational constants A, B, C (GHz): 2.04058, 1.47161, 0.99188
Dipole moment mu (Debye): 3.0469
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1222.3039
Zero-point vibrational energy (Hartree): 0.147174
Internal energy at 0 K (Hartree): -439.102662
Internal energy at 298.15 K (Hartree): -439.093628
Enthalpy at 298.15 K (Hartree): -439.092684
Free energy at 298.15 K (Hartree): -439.137598
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1761.1378939861
Atomization energy at 298.15 K (kcal/mol): -1771.4666921261
Atomization enthalpy at 298.15 K (kcal/mol): -1781.5426041391
Atomization free energy at 298.15 K (kcal/mol): -1639.9270005281