Molecule SMILES: CC#CC1CN1CC#C
Rotational constants A, B, C (GHz): 2.11456, 1.26325, 0.9197
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1333.6434
Zero-point vibrational energy (Hartree): 0.144474
Internal energy at 0 K (Hartree): -364.71546
Internal energy at 298.15 K (Hartree): -364.705363
Enthalpy at 298.15 K (Hartree): -364.704419
Free energy at 298.15 K (Hartree): -364.75175
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1791.5168596941
Atomization energy at 298.15 K (kcal/mol): -1801.179870785
Atomization enthalpy at 298.15 K (kcal/mol): -1811.255782798
Atomization free energy at 298.15 K (kcal/mol): -1671.6676607661