Molecule SMILES: CCC1OC1(CN)C#N
Rotational constants A, B, C (GHz): 2.55752, 1.05918, 0.85036
Dipole moment mu (Debye): 5.3219
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1419.9531
Zero-point vibrational energy (Hartree): 0.157881
Internal energy at 0 K (Hartree): -419.193662
Internal energy at 298.15 K (Hartree): -419.183559
Enthalpy at 298.15 K (Hartree): -419.182615
Free energy at 298.15 K (Hartree): -419.229221
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -1805.9702744911
Atomization energy at 298.15 K (kcal/mol): -1816.516818254
Atomization enthalpy at 298.15 K (kcal/mol): -1827.185726272
Atomization free energy at 298.15 K (kcal/mol): -1678.412755007