Molecule SMILES: OC1C2CC(O)C12C#N
Rotational constants A, B, C (GHz): 2.35766, 1.43623, 1.27822
Dipole moment mu (Debye): 4.0763
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1053.3217
Zero-point vibrational energy (Hartree): 0.124702
Internal energy at 0 K (Hartree): -437.8652
Internal energy at 298.15 K (Hartree): -437.857112
Enthalpy at 298.15 K (Hartree): -437.856168
Free energy at 298.15 K (Hartree): -437.897661
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1612.4709717421
Atomization energy at 298.15 K (kcal/mol): -1621.616287908
Atomization enthalpy at 298.15 K (kcal/mol): -1630.506207911
Atomization free energy at 298.15 K (kcal/mol): -1503.077955281