Molecule SMILES: CC1(CC#CC#C)CN1
Rotational constants A, B, C (GHz): 4.53777, 0.68129, 0.66381
Dipole moment mu (Debye): 2.1885
Isotropic polarizability alpha (Bohr^3): 94.29
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1722.0956
Zero-point vibrational energy (Hartree): 0.145355
Internal energy at 0 K (Hartree): -364.737126
Internal energy at 298.15 K (Hartree): -364.727485
Enthalpy at 298.15 K (Hartree): -364.72654
Free energy at 298.15 K (Hartree): -364.772101
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1805.112469688
Atomization energy at 298.15 K (kcal/mol): -1815.0616248831
Atomization enthalpy at 298.15 K (kcal/mol): -1825.136909387
Atomization free energy at 298.15 K (kcal/mol): -1684.4380964251