Molecule SMILES: CC(C#CC#C)C1CN1
Rotational constants A, B, C (GHz): 2.74782, 0.90682, 0.74042
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 93.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1542.0011
Zero-point vibrational energy (Hartree): 0.145935
Internal energy at 0 K (Hartree): -364.732489
Internal energy at 298.15 K (Hartree): -364.722883
Enthalpy at 298.15 K (Hartree): -364.721938
Free energy at 298.15 K (Hartree): -364.767405
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1802.202710455
Atomization energy at 298.15 K (kcal/mol): -1812.1738284651
Atomization enthalpy at 298.15 K (kcal/mol): -1822.249112969
Atomization free energy at 298.15 K (kcal/mol): -1681.4913141611