Molecule SMILES: CC(=N)OC(C#C)C#C
Rotational constants A, B, C (GHz): 2.27938, 1.15995, 0.89252
Dipole moment mu (Debye): 1.5009
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1339.7017
Zero-point vibrational energy (Hartree): 0.119798
Internal energy at 0 K (Hartree): -400.676016
Internal energy at 298.15 K (Hartree): -400.666017
Enthalpy at 298.15 K (Hartree): -400.665072
Free energy at 298.15 K (Hartree): -400.712008
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -1630.432161849
Atomization energy at 298.15 K (kcal/mol): -1638.378935825
Atomization enthalpy at 298.15 K (kcal/mol): -1647.268228319
Atomization free energy at 298.15 K (kcal/mol): -1523.510903339