Molecule SMILES: OC1CC1C(C#C)C#N
Rotational constants A, B, C (GHz): 2.101, 1.34253, 0.92974
Dipole moment mu (Debye): 4.4854
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1248.0887
Zero-point vibrational energy (Hartree): 0.122049
Internal energy at 0 K (Hartree): -400.69821
Internal energy at 298.15 K (Hartree): -400.688975
Enthalpy at 298.15 K (Hartree): -400.688031
Free energy at 298.15 K (Hartree): -400.732737
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1644.3590965951
Atomization energy at 298.15 K (kcal/mol): -1652.7852874471
Atomization enthalpy at 298.15 K (kcal/mol): -1661.67520745
Atomization free energy at 298.15 K (kcal/mol): -1536.5185374