Molecule SMILES: OC1C(C#N)C11COC1
Rotational constants A, B, C (GHz): 2.65642, 1.28314, 1.10877
Dipole moment mu (Debye): 4.1009
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1125.5284
Zero-point vibrational energy (Hartree): 0.12342
Internal energy at 0 K (Hartree): -437.848488
Internal energy at 298.15 K (Hartree): -437.839959
Enthalpy at 298.15 K (Hartree): -437.839015
Free energy at 298.15 K (Hartree): -437.882127
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1601.984041334
Atomization energy at 298.15 K (kcal/mol): -1610.852626031
Atomization enthalpy at 298.15 K (kcal/mol): -1619.742546034
Atomization free energy at 298.15 K (kcal/mol): -1493.330230475