Molecule SMILES: C1CN1CC#CC#N
Rotational constants A, B, C (GHz): 9.15765, 0.76929, 0.73009
Dipole moment mu (Debye): 5.5179
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1460.0342
Zero-point vibrational energy (Hartree): 0.106979
Internal energy at 0 K (Hartree): -341.532451
Internal energy at 298.15 K (Hartree): -341.524655
Enthalpy at 298.15 K (Hartree): -341.523711
Free energy at 298.15 K (Hartree): -341.565443
Heat capacity at 298.15 K (cal/mol K): 27.233
Atomization energy at 0 K (kcal/mol): -1432.263564631
Atomization energy at 298.15 K (kcal/mol): -1439.815007937
Atomization enthalpy at 298.15 K (kcal/mol): -1447.519563439
Atomization free energy at 298.15 K (kcal/mol): -1339.220295165