Molecule SMILES: OC(C#N)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.0682, 1.38723, 1.25014
Dipole moment mu (Debye): 4.8462
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.3122
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1096.17
Zero-point vibrational energy (Hartree): 0.111579
Internal energy at 0 K (Hartree): -416.809924
Internal energy at 298.15 K (Hartree): -416.801014
Enthalpy at 298.15 K (Hartree): -416.800069
Free energy at 298.15 K (Hartree): -416.843986
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1565.8564656771
Atomization energy at 298.15 K (kcal/mol): -1573.597416701
Atomization enthalpy at 298.15 K (kcal/mol): -1581.89371319
Atomization free energy at 298.15 K (kcal/mol): -1464.101488764