Molecule SMILES: OC1C2C3CC3(C#N)C12
Rotational constants A, B, C (GHz): 2.51144, 1.78326, 1.259
Dipole moment mu (Debye): 4.068
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 992.0347
Zero-point vibrational energy (Hartree): 0.125016
Internal energy at 0 K (Hartree): -400.712525
Internal energy at 298.15 K (Hartree): -400.704957
Enthalpy at 298.15 K (Hartree): -400.704012
Free energy at 298.15 K (Hartree): -400.744497
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1653.3418879301
Atomization energy at 298.15 K (kcal/mol): -1662.8141362851
Atomization enthalpy at 298.15 K (kcal/mol): -1671.703428779
Atomization free energy at 298.15 K (kcal/mol): -1543.8980432401