Molecule SMILES: N#CC#CC12CN1CC2
Rotational constants A, B, C (GHz): 5.87939, 0.73482, 0.69904
Dipole moment mu (Debye): 5.7417
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1557.1569
Zero-point vibrational energy (Hartree): 0.113367
Internal energy at 0 K (Hartree): -379.611311
Internal energy at 298.15 K (Hartree): -379.603434
Enthalpy at 298.15 K (Hartree): -379.60249
Free energy at 298.15 K (Hartree): -379.644369
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1577.900873423
Atomization energy at 298.15 K (kcal/mol): -1586.290668753
Atomization enthalpy at 298.15 K (kcal/mol): -1594.587592751
Atomization free energy at 298.15 K (kcal/mol): -1475.771901146