Molecule SMILES: OC12CC1(O)C(C2)C#N
Rotational constants A, B, C (GHz): 2.90388, 1.29161, 1.0871
Dipole moment mu (Debye): 3.2266
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1113.0849
Zero-point vibrational energy (Hartree): 0.122642
Internal energy at 0 K (Hartree): -437.859011
Internal energy at 298.15 K (Hartree): -437.850192
Enthalpy at 298.15 K (Hartree): -437.849248
Free energy at 298.15 K (Hartree): -437.892677
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1608.5873185411
Atomization energy at 298.15 K (kcal/mol): -1617.273925628
Atomization enthalpy at 298.15 K (kcal/mol): -1626.163845631
Atomization free energy at 298.15 K (kcal/mol): -1499.950450425