Molecule SMILES: OC1CC1C#CCC#N
Rotational constants A, B, C (GHz): 3.65534, 0.73024, 0.64537
Dipole moment mu (Debye): 3.7095
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1679.9026
Zero-point vibrational energy (Hartree): 0.122641
Internal energy at 0 K (Hartree): -400.711505
Internal energy at 298.15 K (Hartree): -400.702047
Enthalpy at 298.15 K (Hartree): -400.701103
Free energy at 298.15 K (Hartree): -400.74792
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1652.7018287501
Atomization energy at 298.15 K (kcal/mol): -1660.988085095
Atomization enthalpy at 298.15 K (kcal/mol): -1669.878005098
Atomization free energy at 298.15 K (kcal/mol): -1546.0460065471