Molecule SMILES: C#CC#CCOC(=O)N
Rotational constants A, B, C (GHz): 7.50509, 0.54178, 0.50711
Dipole moment mu (Debye): 2.2162
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 2009.4885
Zero-point vibrational energy (Hartree): 0.098434
Internal energy at 0 K (Hartree): -436.669444
Internal energy at 298.15 K (Hartree): -436.659835
Enthalpy at 298.15 K (Hartree): -436.658891
Free energy at 298.15 K (Hartree): -436.705714
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1489.974939852
Atomization energy at 298.15 K (kcal/mol): -1496.388709341
Atomization enthalpy at 298.15 K (kcal/mol): -1504.092637334
Atomization free energy at 298.15 K (kcal/mol): -1396.343066944