Molecule SMILES: O=CC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 2.75409, 1.27048, 1.05385
Dipole moment mu (Debye): 5.3276
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1131.0881
Zero-point vibrational energy (Hartree): 0.098136
Internal energy at 0 K (Hartree): -399.521374
Internal energy at 298.15 K (Hartree): -399.512606
Enthalpy at 298.15 K (Hartree): -399.511662
Free energy at 298.15 K (Hartree): -399.554982
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1533.735534985
Atomization energy at 298.15 K (kcal/mol): -1540.677667052
Atomization enthalpy at 298.15 K (kcal/mol): -1548.381595045
Atomization free energy at 298.15 K (kcal/mol): -1438.6892567911