Molecule SMILES: OC12CC1C1(OC21)C#N
Rotational constants A, B, C (GHz): 3.75993, 1.19478, 1.16322
Dipole moment mu (Debye): 4.8277
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1062.2291
Zero-point vibrational energy (Hartree): 0.099286
Internal energy at 0 K (Hartree): -436.604239
Internal energy at 298.15 K (Hartree): -436.596763
Enthalpy at 298.15 K (Hartree): -436.595819
Free energy at 298.15 K (Hartree): -436.636011
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1449.0582155071
Atomization energy at 298.15 K (kcal/mol): -1456.810461693
Atomization enthalpy at 298.15 K (kcal/mol): -1464.514389686
Atomization free energy at 298.15 K (kcal/mol): -1352.603807117