Molecule SMILES: OC1C(CC1C#N)C#N
Rotational constants A, B, C (GHz): 3.47236, 1.05788, 0.91065
Dipole moment mu (Debye): 2.5613
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1231.253
Zero-point vibrational energy (Hartree): 0.112562
Internal energy at 0 K (Hartree): -416.819569
Internal energy at 298.15 K (Hartree): -416.810984
Enthalpy at 298.15 K (Hartree): -416.81004
Free energy at 298.15 K (Hartree): -416.8533
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1571.9087899821
Atomization energy at 298.15 K (kcal/mol): -1579.8536814311
Atomization enthalpy at 298.15 K (kcal/mol): -1588.150605429
Atomization free energy at 298.15 K (kcal/mol): -1469.9461075901