Molecule SMILES: OCC12CC(C1)(N2)C#N
Rotational constants A, B, C (GHz): 4.77783, 0.96283, 0.92548
Dipole moment mu (Debye): 3.5012
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1263.9156
Zero-point vibrational energy (Hartree): 0.136818
Internal energy at 0 K (Hartree): -417.945332
Internal energy at 298.15 K (Hartree): -417.937184
Enthalpy at 298.15 K (Hartree): -417.93624
Free energy at 298.15 K (Hartree): -417.978222
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1650.4835844351
Atomization energy at 298.15 K (kcal/mol): -1660.479802805
Atomization enthalpy at 298.15 K (kcal/mol): -1669.962718813
Atomization free energy at 298.15 K (kcal/mol): -1534.6222052021