Molecule SMILES: CC(OC(=N)C#C)C#C
Rotational constants A, B, C (GHz): 3.17426, 0.93932, 0.80387
Dipole moment mu (Debye): 0.9678
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1423.0294
Zero-point vibrational energy (Hartree): 0.120431
Internal energy at 0 K (Hartree): -400.680487
Internal energy at 298.15 K (Hartree): -400.670761
Enthalpy at 298.15 K (Hartree): -400.669816
Free energy at 298.15 K (Hartree): -400.715449
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1633.2377545881
Atomization energy at 298.15 K (kcal/mol): -1641.355838521
Atomization enthalpy at 298.15 K (kcal/mol): -1650.245131015
Atomization free energy at 298.15 K (kcal/mol): -1525.670161808