Molecule SMILES: CC1(CC1(O)CO)C#N
Rotational constants A, B, C (GHz): 2.36585, 1.3375, 1.00469
Dipole moment mu (Debye): 3.3311
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1207.9381
Zero-point vibrational energy (Hartree): 0.145262
Internal energy at 0 K (Hartree): -439.082517
Internal energy at 298.15 K (Hartree): -439.072662
Enthalpy at 298.15 K (Hartree): -439.071718
Free energy at 298.15 K (Hartree): -439.116886
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -1748.4967251811
Atomization energy at 298.15 K (kcal/mol): -1758.310338432
Atomization enthalpy at 298.15 K (kcal/mol): -1768.386250445
Atomization free energy at 298.15 K (kcal/mol): -1626.9300341201