Molecule SMILES: OC1CC11COC1C#N
Rotational constants A, B, C (GHz): 2.41629, 1.37442, 1.11376
Dipole moment mu (Debye): 5.0299
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1120.4668
Zero-point vibrational energy (Hartree): 0.123178
Internal energy at 0 K (Hartree): -437.844875
Internal energy at 298.15 K (Hartree): -437.836383
Enthalpy at 298.15 K (Hartree): -437.835438
Free energy at 298.15 K (Hartree): -437.878442
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1599.7168513171
Atomization energy at 298.15 K (kcal/mol): -1608.6086538471
Atomization enthalpy at 298.15 K (kcal/mol): -1617.497946341
Atomization free energy at 298.15 K (kcal/mol): -1491.01785981