Molecule SMILES: COC(C#C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.76748, 1.52703, 1.33483
Dipole moment mu (Debye): 2.8937
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.3166
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1072.1786
Zero-point vibrational energy (Hartree): 0.085405
Internal energy at 0 K (Hartree): -415.55129
Internal energy at 298.15 K (Hartree): -415.541839
Enthalpy at 298.15 K (Hartree): -415.540894
Free energy at 298.15 K (Hartree): -415.585597
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1403.9039228851
Atomization energy at 298.15 K (kcal/mol): -1409.5282860521
Atomization enthalpy at 298.15 K (kcal/mol): -1416.638590531
Atomization free energy at 298.15 K (kcal/mol): -1315.6736474491