Molecule SMILES: C(C#CCOC=O)C#N
Rotational constants A, B, C (GHz): 3.76137, 0.57366, 0.53544
Dipole moment mu (Debye): 3.4665
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1947.889
Zero-point vibrational energy (Hartree): 0.098557
Internal energy at 0 K (Hartree): -436.678847
Internal energy at 298.15 K (Hartree): -436.669307
Enthalpy at 298.15 K (Hartree): -436.668363
Free energy at 298.15 K (Hartree): -436.716589
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1495.8754069791
Atomization energy at 298.15 K (kcal/mol): -1502.332474589
Atomization enthalpy at 298.15 K (kcal/mol): -1510.036402582
Atomization free energy at 298.15 K (kcal/mol): -1403.167227319