Molecule SMILES: CC(C)CCC#CC#N
Rotational constants A, B, C (GHz): 5.53233, 0.48819, 0.46384
Dipole moment mu (Debye): 5.671
Isotropic polarizability alpha (Bohr^3): 95.35
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 2315.6305
Zero-point vibrational energy (Hartree): 0.169206
Internal energy at 0 K (Hartree): -366.017376
Internal energy at 298.15 K (Hartree): -366.006891
Enthalpy at 298.15 K (Hartree): -366.005947
Free energy at 298.15 K (Hartree): -366.053917
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1980.6292470241
Atomization energy at 298.15 K (kcal/mol): -1991.8258901111
Atomization enthalpy at 298.15 K (kcal/mol): -2003.087794134
Atomization free energy at 298.15 K (kcal/mol): -1847.5665910831