Molecule SMILES: C(C=O)OCC#CC#N
Rotational constants A, B, C (GHz): 8.65674, 0.45073, 0.43074
Dipole moment mu (Debye): 3.5786
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 2295.8713
Zero-point vibrational energy (Hartree): 0.097416
Internal energy at 0 K (Hartree): -436.655208
Internal energy at 298.15 K (Hartree): -436.645534
Enthalpy at 298.15 K (Hartree): -436.64459
Free energy at 298.15 K (Hartree): -436.69194
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1481.0417217281
Atomization energy at 298.15 K (kcal/mol): -1487.414703132
Atomization enthalpy at 298.15 K (kcal/mol): -1495.118631125
Atomization free energy at 298.15 K (kcal/mol): -1387.699757978