Molecule SMILES: CC(C)OCC#CC#N
Rotational constants A, B, C (GHz): 3.35983, 0.65355, 0.61115
Dipole moment mu (Debye): 4.4536
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1842.1763
Zero-point vibrational energy (Hartree): 0.144986
Internal energy at 0 K (Hartree): -401.931746
Internal energy at 298.15 K (Hartree): -401.921537
Enthalpy at 298.15 K (Hartree): -401.920593
Free energy at 298.15 K (Hartree): -401.968771
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -1790.562418505
Atomization energy at 298.15 K (kcal/mol): -1800.154521079
Atomization enthalpy at 298.15 K (kcal/mol): -1810.230433092
Atomization free energy at 298.15 K (kcal/mol): -1670.91841502