Molecule SMILES: C1COC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.41903, 2.34654, 1.45179
Dipole moment mu (Debye): 4.9442
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.3116
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 843.7302
Zero-point vibrational energy (Hartree): 0.083486
Internal energy at 0 K (Hartree): -377.50751
Internal energy at 298.15 K (Hartree): -377.500182
Enthalpy at 298.15 K (Hartree): -377.499238
Free energy at 298.15 K (Hartree): -377.539782
Heat capacity at 298.15 K (cal/mol K): 25.225
Atomization energy at 0 K (kcal/mol): -1280.2796298131
Atomization energy at 298.15 K (kcal/mol): -1286.347014334
Atomization enthalpy at 298.15 K (kcal/mol): -1292.865577826
Atomization free energy at 298.15 K (kcal/mol): -1199.899491967