Molecule SMILES: CC1CC(O1)C(O)C#N
Rotational constants A, B, C (GHz): 3.35268, 0.98833, 0.80595
Dipole moment mu (Debye): 4.5745
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1407.5766
Zero-point vibrational energy (Hartree): 0.146018
Internal energy at 0 K (Hartree): -439.076567
Internal energy at 298.15 K (Hartree): -439.067111
Enthalpy at 298.15 K (Hartree): -439.066167
Free energy at 298.15 K (Hartree): -439.111645
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1744.7630466311
Atomization energy at 298.15 K (kcal/mol): -1754.827035973
Atomization enthalpy at 298.15 K (kcal/mol): -1764.9029479861
Atomization free energy at 298.15 K (kcal/mol): -1623.641259451