Molecule SMILES: CC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 4.26867, 1.31883, 1.24274
Dipole moment mu (Debye): 3.7984
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1002.1336
Zero-point vibrational energy (Hartree): 0.117116
Internal energy at 0 K (Hartree): -325.500341
Internal energy at 298.15 K (Hartree): -325.492093
Enthalpy at 298.15 K (Hartree): -325.491149
Free energy at 298.15 K (Hartree): -325.532714
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1560.718421985
Atomization energy at 298.15 K (kcal/mol): -1568.8754114761
Atomization enthalpy at 298.15 K (kcal/mol): -1577.172962983
Atomization free energy at 298.15 K (kcal/mol): -1460.9093504811