Molecule SMILES: CC#CC1N=COC1=O
Rotational constants A, B, C (GHz): 3.26122, 1.04327, 0.85768
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1325.5287
Zero-point vibrational energy (Hartree): 0.09993
Internal energy at 0 K (Hartree): -436.700402
Internal energy at 298.15 K (Hartree): -436.691903
Enthalpy at 298.15 K (Hartree): -436.690958
Free energy at 298.15 K (Hartree): -436.735968
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1509.401363474
Atomization energy at 298.15 K (kcal/mol): -1516.5116679531
Atomization enthalpy at 298.15 K (kcal/mol): -1524.2149684371
Atomization free energy at 298.15 K (kcal/mol): -1415.32772423