Molecule SMILES: OC(C#N)C#CC1CC1
Rotational constants A, B, C (GHz): 3.99473, 0.67518, 0.60953
Dipole moment mu (Debye): 4.6336
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1784.4969
Zero-point vibrational energy (Hartree): 0.123029
Internal energy at 0 K (Hartree): -400.705524
Internal energy at 298.15 K (Hartree): -400.696158
Enthalpy at 298.15 K (Hartree): -400.695214
Free energy at 298.15 K (Hartree): -400.74119
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1648.948697421
Atomization energy at 298.15 K (kcal/mol): -1657.2926845941
Atomization enthalpy at 298.15 K (kcal/mol): -1666.182604597
Atomization free energy at 298.15 K (kcal/mol): -1541.822870977