Molecule SMILES: CC1(CN1)C#CC#C
Rotational constants A, B, C (GHz): 5.85057, 0.93322, 0.8589
Dipole moment mu (Debye): 2.2578
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1318.404
Zero-point vibrational energy (Hartree): 0.116957
Internal energy at 0 K (Hartree): -325.446195
Internal energy at 298.15 K (Hartree): -325.437835
Enthalpy at 298.15 K (Hartree): -325.43689
Free energy at 298.15 K (Hartree): -325.479012
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1526.741319671
Atomization energy at 298.15 K (kcal/mol): -1534.828028154
Atomization enthalpy at 298.15 K (kcal/mol): -1543.124952152
Atomization free energy at 298.15 K (kcal/mol): -1427.210862163