Molecule SMILES: OC1(CCCOC1)C#N
Rotational constants A, B, C (GHz): 2.32406, 1.42119, 1.34402
Dipole moment mu (Debye): 3.4077
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1070.2348
Zero-point vibrational energy (Hartree): 0.148488
Internal energy at 0 K (Hartree): -439.102498
Internal energy at 298.15 K (Hartree): -439.094129
Enthalpy at 298.15 K (Hartree): -439.093185
Free energy at 298.15 K (Hartree): -439.135162
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1761.0349825101
Atomization energy at 298.15 K (kcal/mol): -1771.7810741351
Atomization enthalpy at 298.15 K (kcal/mol): -1781.856986148
Atomization free energy at 298.15 K (kcal/mol): -1638.398388604