Molecule SMILES: C(CO)NCC#CC#N
Rotational constants A, B, C (GHz): 4.92735, 0.49144, 0.4581
Dipole moment mu (Debye): 6.1153
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 2258.2584
Zero-point vibrational energy (Hartree): 0.135171
Internal energy at 0 K (Hartree): -417.97251
Internal energy at 298.15 K (Hartree): -417.962527
Enthalpy at 298.15 K (Hartree): -417.961583
Free energy at 298.15 K (Hartree): -418.008859
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1667.538024037
Atomization energy at 298.15 K (kcal/mol): -1676.382763392
Atomization enthalpy at 298.15 K (kcal/mol): -1685.8656794
Atomization free energy at 298.15 K (kcal/mol): -1553.847198435