Molecule SMILES: C#CCOC(C#N)C#N
Rotational constants A, B, C (GHz): 2.69069, 0.94975, 0.7341
Dipole moment mu (Debye): 4.3331
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1438.1603
Zero-point vibrational energy (Hartree): 0.086042
Internal energy at 0 K (Hartree): -415.55687
Internal energy at 298.15 K (Hartree): -415.547605
Enthalpy at 298.15 K (Hartree): -415.546661
Free energy at 298.15 K (Hartree): -415.592122
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1407.4054231051
Atomization energy at 298.15 K (kcal/mol): -1413.146502946
Atomization enthalpy at 298.15 K (kcal/mol): -1420.257434934
Atomization free energy at 298.15 K (kcal/mol): -1319.7681436741