Molecule SMILES: C#CC1CN=C(O1)C#C
Rotational constants A, B, C (GHz): 3.98858, 1.05108, 0.90339
Dipole moment mu (Debye): 1.1202
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1246.5512
Zero-point vibrational energy (Hartree): 0.099254
Internal energy at 0 K (Hartree): -399.486308
Internal energy at 298.15 K (Hartree): -399.478026
Enthalpy at 298.15 K (Hartree): -399.477082
Free energy at 298.15 K (Hartree): -399.519974
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1511.731304391
Atomization energy at 298.15 K (kcal/mol): -1518.9784058321
Atomization enthalpy at 298.15 K (kcal/mol): -1526.682333825
Atomization free energy at 298.15 K (kcal/mol): -1416.721421719