Molecule SMILES: C#CC(=NO)C#C
Rotational constants A, B, C (GHz): 3.81358, 2.32951, 1.44614
Dipole moment mu (Debye): 0.468
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 762.5217
Zero-point vibrational energy (Hartree): 0.063418
Internal energy at 0 K (Hartree): -322.057728
Internal energy at 298.15 K (Hartree): -322.05057
Enthalpy at 298.15 K (Hartree): -322.049625
Free energy at 298.15 K (Hartree): -322.088638
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1050.832218981
Atomization energy at 298.15 K (kcal/mol): -1055.229174544
Atomization enthalpy at 298.15 K (kcal/mol): -1060.561746026
Atomization free energy at 298.15 K (kcal/mol): -985.718120087