Molecule SMILES: C1C(CO1)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.21224, 1.42145, 1.04461
Dipole moment mu (Debye): 4.3401
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1137.5509
Zero-point vibrational energy (Hartree): 0.11242
Internal energy at 0 K (Hartree): -416.804245
Internal energy at 298.15 K (Hartree): -416.795757
Enthalpy at 298.15 K (Hartree): -416.794813
Free energy at 298.15 K (Hartree): -416.83812
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1562.292842066
Atomization energy at 298.15 K (kcal/mol): -1570.298601888
Atomization enthalpy at 298.15 K (kcal/mol): -1578.595525886
Atomization free energy at 298.15 K (kcal/mol): -1460.42052097