Molecule SMILES: CC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 3.63349, 2.07152, 1.55137
Dipole moment mu (Debye): 5.1126
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 820.8687
Zero-point vibrational energy (Hartree): 0.118354
Internal energy at 0 K (Hartree): -362.601653
Internal energy at 298.15 K (Hartree): -362.594594
Enthalpy at 298.15 K (Hartree): -362.59365
Free energy at 298.15 K (Hartree): -362.632668
Heat capacity at 298.15 K (cal/mol K): 26.844
Atomization energy at 0 K (kcal/mol): -1487.61676103
Atomization energy at 298.15 K (kcal/mol): -1496.519231213
Atomization enthalpy at 298.15 K (kcal/mol): -1504.81678272
Atomization free energy at 298.15 K (kcal/mol): -1386.699508632