Molecule SMILES: OCC(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.47825, 1.21532, 0.87093
Dipole moment mu (Debye): 2.0566
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1258.3186
Zero-point vibrational energy (Hartree): 0.097686
Internal energy at 0 K (Hartree): -436.662193
Internal energy at 298.15 K (Hartree): -436.652636
Enthalpy at 298.15 K (Hartree): -436.651691
Free energy at 298.15 K (Hartree): -436.697839
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1485.424872093
Atomization energy at 298.15 K (kcal/mol): -1491.87127205
Atomization enthalpy at 298.15 K (kcal/mol): -1499.574572534
Atomization free energy at 298.15 K (kcal/mol): -1391.401433569