Molecule SMILES: OC1(CC#N)CC1C#C
Rotational constants A, B, C (GHz): 4.86968, 0.87731, 0.83778
Dipole moment mu (Debye): 2.5561
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1353.6914
Zero-point vibrational energy (Hartree): 0.121574
Internal energy at 0 K (Hartree): -400.71095
Internal energy at 298.15 K (Hartree): -400.701696
Enthalpy at 298.15 K (Hartree): -400.700752
Free energy at 298.15 K (Hartree): -400.745142
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1652.353561255
Atomization energy at 298.15 K (kcal/mol): -1660.7678294361
Atomization enthalpy at 298.15 K (kcal/mol): -1669.657749439
Atomization free energy at 298.15 K (kcal/mol): -1544.3027865451