Molecule SMILES: CCC(C#N)(C#N)OC
Rotational constants A, B, C (GHz): 1.78975, 1.38274, 1.31141
Dipole moment mu (Debye): 3.1909
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.3133
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1158.1019
Zero-point vibrational energy (Hartree): 0.133161
Internal energy at 0 K (Hartree): -418.014993
Internal energy at 298.15 K (Hartree): -418.004857
Enthalpy at 298.15 K (Hartree): -418.003913
Free energy at 298.15 K (Hartree): -418.050004
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1694.1964888841
Atomization energy at 298.15 K (kcal/mol): -1702.945219362
Atomization enthalpy at 298.15 K (kcal/mol): -1712.42813537
Atomization free energy at 298.15 K (kcal/mol): -1579.66605624