Molecule SMILES: OCC1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.10332, 1.46147, 1.06224
Dipole moment mu (Debye): 5.6983
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1180.2657
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -401.927832
Internal energy at 298.15 K (Hartree): -401.919188
Enthalpy at 298.15 K (Hartree): -401.918244
Free energy at 298.15 K (Hartree): -401.961597
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1788.1063482791
Atomization energy at 298.15 K (kcal/mol): -1798.6805024381
Atomization enthalpy at 298.15 K (kcal/mol): -1808.756414451
Atomization free energy at 298.15 K (kcal/mol): -1666.4166654541